 Entering Gaussian System, Link 0=g16
 Input=12_L-valine_conformer02_wB97XD-def2SVPDr.in
 Output=12_L-valine_conformer02_wB97XD-def2SVPDr.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/additions/12_L-valine/Gau-44625.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/additions/12_L-valine/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     44626.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                26-Sep-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=48GB
 %chk=12_L-valine_conformer02_wB97XD-def2SVPDr
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Sun Sep 26 19:30:51 2021, MaxMem=  6442450944 cpu:               1.1 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "12_L-valine_conformer02_wB97XD-def2SVPDr.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 0.993585000000     -1.745239000000      0.239671000000
  C                                                 1.146313000000     -0.227898000000      0.348170000000
  C                                                 0.022230000000      0.528321000000     -0.394337000000
  C                                                -1.334181000000     -0.019042000000      0.029559000000
  O                                                -1.895092000000     -0.819097000000     -0.904886000000
  C                                                 2.512610000000      0.221644000000     -0.165139000000
  N                                                 0.120252000000      1.961163000000     -0.137216000000
  O                                                -1.871612000000      0.224745000000      1.080003000000
  H                                                 0.139200000000      0.359391000000     -1.466547000000
  H                                                 1.057344000000      0.051271000000      1.404065000000
  H                                                -2.740016000000     -1.132676000000     -0.543174000000
  H                                                -0.508250000000      2.478404000000     -0.740521000000
  H                                                -0.164535000000      2.150467000000      0.818641000000
  H                                                 3.309830000000     -0.231043000000      0.427299000000
  H                                                 2.652415000000     -0.089583000000     -1.204317000000
  H                                                 2.612209000000      1.304246000000     -0.118207000000
  H                                                 0.069521000000     -2.102603000000      0.696299000000
  H                                                 0.997459000000     -2.065164000000     -0.805227000000
  H                                                 1.823354000000     -2.242758000000      0.743721000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     19 NQM=       19 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          16          12          14          16           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  15.9949146  12.0000000  14.0030740  15.9949146   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           0           2           0           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   3.6000000   5.6000000   3.6000000   4.5500000   5.6000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   8.0000000   6.0000000   7.0000000   8.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19
 IAtWgt=           1           1           1           1           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1           1           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Sun Sep 26 19:30:51 2021, MaxMem=  6442450944 cpu:               1.7 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.993585   -1.745239    0.239671
      2          6           0        1.146313   -0.227898    0.348170
      3          6           0        0.022230    0.528321   -0.394337
      4          6           0       -1.334181   -0.019042    0.029559
      5          8           0       -1.895092   -0.819097   -0.904886
      6          6           0        2.512610    0.221644   -0.165139
      7          7           0        0.120252    1.961163   -0.137216
      8          8           0       -1.871612    0.224745    1.080003
      9          1           0        0.139200    0.359391   -1.466547
     10          1           0        1.057344    0.051271    1.404065
     11          1           0       -2.740016   -1.132676   -0.543174
     12          1           0       -0.508250    2.478404   -0.740521
     13          1           0       -0.164535    2.150467    0.818641
     14          1           0        3.309830   -0.231043    0.427299
     15          1           0        2.652415   -0.089583   -1.204317
     16          1           0        2.612209    1.304246   -0.118207
     17          1           0        0.069521   -2.102603    0.696299
     18          1           0        0.997459   -2.065164   -0.805227
     19          1           0        1.823354   -2.242758    0.743721
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528863   0.000000
     3  C    2.552366   1.544910   0.000000
     4  C    2.905580   2.509579   1.522874   0.000000
     5  O    3.242253   3.342127   2.398399   1.351997   0.000000
     6  C    2.517923   1.527201   2.519638   3.859228   4.588922
     7  N    3.826509   2.465844   1.459026   2.462600   3.518632
     8  O    3.577198   3.138206   2.419189   1.204864   2.242753
     9  H    2.840884   2.156938   1.091720   2.133635   2.417156
    10  H    2.141805   1.095794   2.129152   2.759276   3.847814
    11  H    3.863658   4.088603   3.226618   1.882704   0.971115
    12  H    4.588621   3.353639   2.050384   2.740880   3.581042
    13  H    4.105237   2.756136   2.034098   2.587951   3.844956
    14  H    2.773623   2.164966   3.472756   4.665831   5.404788
    15  H    2.752819   2.167416   2.820593   4.173772   4.615373
    16  H    3.470933   2.171134   2.717775   4.164963   5.044126
    17  H    1.090923   2.189793   2.848418   2.599259   2.840930
    18  H    1.092785   2.174403   2.801083   3.212480   3.151106
    19  H    1.090921   2.162061   3.495440   3.927463   4.309473
                    6          7          8          9         10
     6  C    0.000000
     7  N    2.958054   0.000000
     8  O    4.557608   2.909346   0.000000
     9  H    2.710297   2.081623   3.247524   0.000000
    10  H    2.146911   2.627047   2.951930   3.029577   0.000000
    11  H    5.437571   4.232939   2.287230   3.371760   4.428703
    12  H    3.814397   1.013178   3.201881   2.331635   3.597403
    13  H    3.443151   1.015186   2.586663   2.919297   2.498466
    14  H    1.091544   3.911247   5.242242   3.740075   2.471329
    15  H    1.093754   3.428719   5.077769   2.566436   3.060678
    16  H    1.088186   2.577159   4.765048   2.970950   2.510949
    17  H    3.480357   4.148676   3.054795   3.277830   2.473035
    18  H    2.816893   4.174571   4.126663   2.655639   3.060042
    19  H    2.715581   4.620558   4.455831   3.806946   2.507069
                   11         12         13         14         15
    11  H    0.000000
    12  H    4.249662   0.000000
    13  H    4.389382   1.629929   0.000000
    14  H    6.193173   4.825209   4.230361   0.000000
    15  H    5.532040   4.098715   4.128606   1.764760   0.000000
    16  H    5.896227   3.391635   3.050259   1.772389   1.767487
    17  H    3.220334   4.835690   4.261262   3.751626   3.786282
    18  H    3.860949   4.786999   4.664625   3.198465   2.607887
    19  H    4.869571   5.470715   4.822628   2.521256   3.019662
                   16         17         18         19
    16  H    0.000000
    17  H    4.328430   0.000000
    18  H    3.798992   1.765517   0.000000
    19  H    3.734495   1.760063   1.764336   0.000000
 Stoichiometry    C5H11NO2
 Framework group  C1[X(C5H11NO2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.89D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.993585   -1.745239    0.239671
      2          6           0        1.146313   -0.227898    0.348170
      3          6           0        0.022230    0.528321   -0.394337
      4          6           0       -1.334181   -0.019042    0.029559
      5          8           0       -1.895092   -0.819097   -0.904886
      6          6           0        2.512610    0.221644   -0.165139
      7          7           0        0.120252    1.961163   -0.137216
      8          8           0       -1.871612    0.224745    1.080003
      9          1           0        0.139200    0.359391   -1.466547
     10          1           0        1.057344    0.051271    1.404065
     11          1           0       -2.740016   -1.132676   -0.543174
     12          1           0       -0.508250    2.478404   -0.740521
     13          1           0       -0.164535    2.150467    0.818641
     14          1           0        3.309830   -0.231043    0.427299
     15          1           0        2.652415   -0.089583   -1.204317
     16          1           0        2.612209    1.304246   -0.118207
     17          1           0        0.069521   -2.102603    0.696299
     18          1           0        0.997459   -2.065164   -0.805227
     19          1           0        1.823354   -2.242758    0.743721
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.8120243           1.5720449           1.2312158
 Leave Link  202 at Sun Sep 26 19:30:51 2021, MaxMem=  6442450944 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       9     10     11     12     13     14     15     16     17     18
 Centers:      19
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3      4      6
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       7
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       5      8
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   254 symmetry adapted basis functions of A   symmetry.
   254 basis functions,   372 primitive gaussians,   270 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       407.1252170652 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0117368860 Hartrees.
 Nuclear repulsion after empirical dispersion term =      407.1134801793 Hartrees.
 Leave Link  301 at Sun Sep 26 19:30:53 2021, MaxMem=  6442450944 cpu:               7.5 elap:               1.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   254 RedAO= T EigKep=  3.64D-05  NBF=   254
 NBsUse=   254 1.00D-06 EigRej= -1.00D+00 NBFU=   254
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   270   270   270   270   270 MxSgAt=    19 MxSgA2=    19.
 Leave Link  302 at Sun Sep 26 19:30:54 2021, MaxMem=  6442450944 cpu:               4.0 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Sun Sep 26 19:30:54 2021, MaxMem=  6442450944 cpu:               0.7 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "12_L-valine_conformer02_wB97XD-def2SVPDr.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Sun Sep 26 19:30:55 2021, MaxMem=  6442450944 cpu:               3.4 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  6442450944 LenX=  6442300239 LenY=  6442226898
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -401.985916872647    
 DIIS: error= 3.20D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -401.985916872647     IErMin= 1 ErrMin= 3.20D-03
 ErrMax= 3.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.20D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.406 Goal=   None    Shift=    0.000
 GapD=    0.406 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.84D-03 MaxDP=2.52D-01              OVMax= 1.73D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.79D-03    CP:  1.04D+00
 E= -401.995031318289     Delta-E=       -0.009114445642 Rises=F Damp=F
 DIIS: error= 8.25D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -401.995031318289     IErMin= 2 ErrMin= 8.25D-04
 ErrMax= 8.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.25D-03
 Coeff-Com: -0.597D-02 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.592D-02 0.101D+01
 Gap=     0.401 Goal=   None    Shift=    0.000
 RMSDP=6.99D-04 MaxDP=2.09D-02 DE=-9.11D-03 OVMax= 6.44D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.26D-04    CP:  1.04D+00  1.12D+00
 E= -401.995364385973     Delta-E=       -0.000333067683 Rises=F Damp=F
 DIIS: error= 6.09D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -401.995364385973     IErMin= 3 ErrMin= 6.09D-04
 ErrMax= 6.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 3.95D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.09D-03
 Coeff-Com: -0.480D-01 0.476D+00 0.572D+00
 Coeff-En:   0.000D+00 0.199D-01 0.980D+00
 Coeff:     -0.477D-01 0.473D+00 0.575D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=1.56D-04 MaxDP=1.04D-02 DE=-3.33D-04 OVMax= 2.09D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  1.04D+00  1.14D+00  1.03D+00
 E= -401.995573173655     Delta-E=       -0.000208787682 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -401.995573173655     IErMin= 4 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-06 BMatP= 3.01D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com: -0.134D-01 0.716D-01 0.142D+00 0.800D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.134D-01 0.715D-01 0.142D+00 0.800D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=5.68D-05 MaxDP=2.83D-03 DE=-2.09D-04 OVMax= 9.67D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.36D-05    CP:  1.04D+00  1.14D+00  1.10D+00  1.21D+00
 E= -401.995580455148     Delta-E=       -0.000007281492 Rises=F Damp=F
 DIIS: error= 5.11D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -401.995580455148     IErMin= 5 ErrMin= 5.11D-05
 ErrMax= 5.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 7.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-02-0.428D-01-0.414D-01 0.316D+00 0.766D+00
 Coeff:      0.214D-02-0.428D-01-0.414D-01 0.316D+00 0.766D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=1.97D-03 DE=-7.28D-06 OVMax= 5.32D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  1.04D+00  1.15D+00  1.13D+00  1.29D+00  1.08D+00
 E= -401.995582424405     Delta-E=       -0.000001969257 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -401.995582424405     IErMin= 6 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-02-0.193D-01-0.211D-01 0.833D-01 0.283D+00 0.672D+00
 Coeff:      0.140D-02-0.193D-01-0.211D-01 0.833D-01 0.283D+00 0.672D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=6.55D-06 MaxDP=7.90D-04 DE=-1.97D-06 OVMax= 1.57D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.42D-06    CP:  1.04D+00  1.15D+00  1.14D+00  1.32D+00  1.15D+00
                    CP:  1.23D+00
 E= -401.995582534232     Delta-E=       -0.000000109828 Rises=F Damp=F
 DIIS: error= 6.66D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -401.995582534232     IErMin= 7 ErrMin= 6.66D-06
 ErrMax= 6.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03 0.178D-03-0.627D-03-0.314D-01-0.333D-01 0.340D+00
 Coeff-Com:  0.725D+00
 Coeff:      0.185D-03 0.178D-03-0.627D-03-0.314D-01-0.333D-01 0.340D+00
 Coeff:      0.725D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=4.20D-06 MaxDP=5.50D-04 DE=-1.10D-07 OVMax= 1.11D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.04D+00  1.15D+00  1.14D+00  1.34D+00  1.21D+00
                    CP:  1.40D+00  1.29D+00
 E= -401.995582573381     Delta-E=       -0.000000039149 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -401.995582573381     IErMin= 8 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 3.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-03 0.276D-02 0.285D-02-0.223D-01-0.501D-01 0.523D-02
 Coeff-Com:  0.249D+00 0.813D+00
 Coeff:     -0.127D-03 0.276D-02 0.285D-02-0.223D-01-0.501D-01 0.523D-02
 Coeff:      0.249D+00 0.813D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=2.73D-04 DE=-3.91D-08 OVMax= 4.88D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.12D-07    CP:  1.04D+00  1.15D+00  1.14D+00  1.34D+00  1.24D+00
                    CP:  1.49D+00  1.48D+00  1.30D+00
 E= -401.995582577899     Delta-E=       -0.000000004518 Rises=F Damp=F
 DIIS: error= 5.47D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -401.995582577899     IErMin= 9 ErrMin= 5.47D-07
 ErrMax= 5.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 2.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.621D-04 0.921D-03 0.101D-02-0.471D-02-0.137D-01-0.363D-01
 Coeff-Com:  0.140D-01 0.275D+00 0.764D+00
 Coeff:     -0.621D-04 0.921D-03 0.101D-02-0.471D-02-0.137D-01-0.363D-01
 Coeff:      0.140D-01 0.275D+00 0.764D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=7.68D-07 MaxDP=1.11D-04 DE=-4.52D-09 OVMax= 1.55D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.04D+00  1.15D+00  1.13D+00  1.34D+00  1.24D+00
                    CP:  1.51D+00  1.56D+00  1.46D+00  1.26D+00
 E= -401.995582578365     Delta-E=       -0.000000000465 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -401.995582578365     IErMin=10 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 2.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-05-0.138D-03-0.150D-03 0.172D-02 0.356D-02-0.639D-02
 Coeff-Com: -0.248D-01-0.544D-01 0.129D+00 0.951D+00
 Coeff:      0.168D-05-0.138D-03-0.150D-03 0.172D-02 0.356D-02-0.639D-02
 Coeff:     -0.248D-01-0.544D-01 0.129D+00 0.951D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=2.64D-07 MaxDP=3.21D-05 DE=-4.65D-10 OVMax= 6.48D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.20D-08    CP:  1.04D+00  1.15D+00  1.13D+00  1.34D+00  1.25D+00
                    CP:  1.52D+00  1.59D+00  1.53D+00  1.44D+00  1.26D+00
 E= -401.995582578437     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 7.32D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -401.995582578437     IErMin=11 ErrMin= 7.32D-08
 ErrMax= 7.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 2.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.690D-05-0.144D-03-0.159D-03 0.111D-02 0.269D-02 0.113D-02
 Coeff-Com: -0.107D-01-0.471D-01-0.263D-01 0.343D+00 0.737D+00
 Coeff:      0.690D-05-0.144D-03-0.159D-03 0.111D-02 0.269D-02 0.113D-02
 Coeff:     -0.107D-01-0.471D-01-0.263D-01 0.343D+00 0.737D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=7.19D-08 MaxDP=8.25D-06 DE=-7.25D-11 OVMax= 1.46D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  1.04D+00  1.15D+00  1.13D+00  1.34D+00  1.25D+00
                    CP:  1.52D+00  1.59D+00  1.55D+00  1.50D+00  1.38D+00
                    CP:  1.21D+00
 E= -401.995582578432     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.77D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -401.995582578437     IErMin=12 ErrMin= 1.77D-08
 ErrMax= 1.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 3.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-05-0.156D-04-0.160D-04 0.315D-04 0.159D-03 0.111D-02
 Coeff-Com:  0.803D-03-0.325D-02-0.232D-01-0.463D-01 0.164D+00 0.907D+00
 Coeff:      0.134D-05-0.156D-04-0.160D-04 0.315D-04 0.159D-03 0.111D-02
 Coeff:      0.803D-03-0.325D-02-0.232D-01-0.463D-01 0.164D+00 0.907D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=2.39D-08 MaxDP=1.78D-06 DE= 5.57D-12 OVMax= 6.59D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.93D-09    CP:  1.04D+00  1.15D+00  1.13D+00  1.34D+00  1.25D+00
                    CP:  1.52D+00  1.59D+00  1.55D+00  1.52D+00  1.42D+00
                    CP:  1.39D+00  1.18D+00
 E= -401.995582578437     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.40D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -401.995582578437     IErMin=13 ErrMin= 5.40D-09
 ErrMax= 5.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 2.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.419D-06 0.118D-04 0.135D-04-0.109D-03-0.249D-03 0.863D-04
 Coeff-Com:  0.121D-02 0.430D-02-0.147D-02-0.427D-01-0.543D-01 0.172D+00
 Coeff-Com:  0.922D+00
 Coeff:     -0.419D-06 0.118D-04 0.135D-04-0.109D-03-0.249D-03 0.863D-04
 Coeff:      0.121D-02 0.430D-02-0.147D-02-0.427D-01-0.543D-01 0.172D+00
 Coeff:      0.922D+00
 Gap=     0.402 Goal=   None    Shift=    0.000
 RMSDP=6.74D-09 MaxDP=4.82D-07 DE=-5.23D-12 OVMax= 1.93D-07

 SCF Done:  E(RwB97XD) =  -401.995582578     A.U. after   13 cycles
            NFock= 13  Conv=0.67D-08     -V/T= 2.0105
 KE= 3.978024131238D+02 PE=-1.750952704572D+03 EE= 5.440412286906D+02
 Leave Link  502 at Sun Sep 26 19:32:57 2021, MaxMem=  6442450944 cpu:             971.6 elap:             121.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   254
 NBasis=   254 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    254 NOA=    32 NOB=    32 NVA=   222 NVB=   222

 **** Warning!!: The largest alpha MO coefficient is  0.32271109D+02

 Leave Link  801 at Sun Sep 26 19:32:58 2021, MaxMem=  6442450944 cpu:               0.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         5761 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    6442450944 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          19
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.18D-13 8.33D-09 XBig12= 1.00D+00 2.36D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.18D-13 8.33D-09 XBig12= 1.68D-01 5.62D-02.
     11 vectors produced by pass  2 Test12= 1.18D-13 8.33D-09 XBig12= 1.73D-02 2.51D-02.
     11 vectors produced by pass  3 Test12= 1.18D-13 8.33D-09 XBig12= 1.65D-03 9.13D-03.
     11 vectors produced by pass  4 Test12= 1.18D-13 8.33D-09 XBig12= 8.93D-05 2.60D-03.
     11 vectors produced by pass  5 Test12= 1.18D-13 8.33D-09 XBig12= 2.67D-06 3.55D-04.
     11 vectors produced by pass  6 Test12= 1.18D-13 8.33D-09 XBig12= 9.18D-08 5.26D-05.
     11 vectors produced by pass  7 Test12= 1.18D-13 8.33D-09 XBig12= 2.01D-09 7.21D-06.
     11 vectors produced by pass  8 Test12= 1.18D-13 8.33D-09 XBig12= 3.72D-11 1.12D-06.
      8 vectors produced by pass  9 Test12= 1.18D-13 8.33D-09 XBig12= 5.73D-13 1.09D-07.
      4 vectors produced by pass 10 Test12= 1.18D-13 8.33D-09 XBig12= 9.35D-15 1.55D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   111 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.862444D+02
      2  0.216109D+01  0.791536D+02
      3 -0.132346D+01  0.179878D+01  0.709723D+02
 Isotropic polarizability for W=    0.088559       78.79 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.758475D+02 -0.174436D+02  0.681259D+01
      2  -0.339531D+02  0.118752D+02 -0.374666D+01
      3  -0.418943D+02  0.556844D+01 -0.306593D+01
      4  -0.242407D+02  0.578802D+02 -0.164101D+02
      5   0.751161D+01 -0.172002D+02  0.313824D+02
      6  -0.514717D+01 -0.157910D+01 -0.101448D+02
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.158663D+01 -0.235819D+00  0.159428D+01
      2   0.288389D+01 -0.478364D+01  0.225344D+02
      3   0.565304D+01 -0.354475D+02  0.559740D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.790116D+00  0.216756D+01  0.157133D+02
      2  -0.699020D+00 -0.112629D+02  0.732767D+02
      3  -0.679706D+01 -0.918333D+02  0.120530D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.209351D+00 -0.478449D+00 -0.697302D+00
      2  -0.478449D+00 -0.810344D+00  0.908709D+00
      3  -0.697302D+00  0.908709D+00 -0.171881D+00
 OR G Eigenvalues:    -1.4544    -0.5149     1.1964  Iso=     0.2576
 Eigenvectors:
   (1)  -0.009888   0.813361  -0.581675
   (2)   0.759365   0.384577   0.524849
   (3)   0.650590  -0.436514  -0.621440
 w=    0.088559 a.u., Optical Rotation Beta=      0.2576 au.
 Molar Mass =    117.1474 grams/mole, [Alpha] ( 5145.0 A) =      111.51 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   32385 ScalPx= 1.16D+02
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   32385 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.62D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.97D-14 2.78D-09 XBig12= 1.00D+00 4.18D-01.
     30 vectors produced by pass  1 Test12= 1.97D-14 2.78D-09 XBig12= 5.41D-02 3.41D-02.
     30 vectors produced by pass  2 Test12= 1.97D-14 2.78D-09 XBig12= 1.34D-03 6.38D-03.
     30 vectors produced by pass  3 Test12= 1.97D-14 2.78D-09 XBig12= 2.38D-05 5.83D-04.
     30 vectors produced by pass  4 Test12= 1.97D-14 2.78D-09 XBig12= 3.15D-07 7.11D-05.
     30 vectors produced by pass  5 Test12= 1.97D-14 2.78D-09 XBig12= 2.86D-09 7.49D-06.
     30 vectors produced by pass  6 Test12= 1.97D-14 2.78D-09 XBig12= 2.04D-11 5.13D-07.
     30 vectors produced by pass  7 Test12= 1.97D-14 2.78D-09 XBig12= 1.20D-13 3.38D-08.
      1 vectors produced by pass  8 Test12= 1.97D-14 2.78D-09 XBig12= 8.41D-16 2.93D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   241 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   32385 ScalPx= 4.28D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   32385 ScalPx= 4.28D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   32385 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 2.67D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.862444D+02  0.216109D+01 -0.132346D+01
      2   0.216109D+01  0.791536D+02  0.179878D+01
      3  -0.132346D+01  0.179878D+01  0.709723D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.158663D+01 -0.235819D+00  0.159428D+01
      2   0.288389D+01 -0.478364D+01  0.225344D+02
      3   0.565304D+01 -0.354475D+02  0.559740D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.758475D+02 -0.174436D+02  0.681259D+01
      2  -0.339531D+02  0.118752D+02 -0.374666D+01
      3  -0.418943D+02  0.556844D+01 -0.306593D+01
      4  -0.242407D+02  0.578802D+02 -0.164101D+02
      5   0.751161D+01 -0.172002D+02  0.313824D+02
      6  -0.514717D+01 -0.157910D+01 -0.101448D+02
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.965825D+00  0.423111D+01 -0.365540D+01  0.365619D+01 -0.107896D+01
      2   0.423111D+01 -0.132011D+01  0.489441D+00 -0.107896D+01 -0.337905D+01
      3  -0.365540D+01  0.489441D+00 -0.229048D+00  0.368231D+00 -0.277203D+00
                 6             7             8             9            10 
      1   0.368231D+00 -0.395966D+01  0.449088D+00 -0.359459D+00  0.500962D+00
      2  -0.277203D+00  0.449088D+00 -0.747832D+00  0.340489D+01 -0.405940D+01
      3   0.270307D+01 -0.359459D+00  0.340489D+01  0.430055D+01  0.216580D+01
                11            12            13            14            15 
      1  -0.405940D+01  0.216580D+01 -0.608145D+01  0.166597D+01 -0.477614D-01
      2   0.190105D+01 -0.898525D-01  0.166597D+01  0.405149D+01 -0.134882D+00
      3  -0.898525D-01  0.759810D+00 -0.477614D-01 -0.134882D+00 -0.219145D+01
                16            17            18            19            20 
      1   0.471608D+01 -0.178162D+00  0.104839D+01 -0.189837D+01  0.500262D+01
      2  -0.178162D+00  0.494129D+00 -0.261696D+01  0.500262D+01 -0.433785D+00
      3   0.104839D+01 -0.261696D+01 -0.726373D+01 -0.780885D+00  0.118594D+00
                21            22            23            24            25 
      1  -0.780885D+00  0.380583D+01 -0.125871D+01  0.277208D+00 -0.411080D+01
      2   0.118594D+00 -0.125871D+01 -0.248885D+01 -0.461596D-01 -0.898901D-01
      3  -0.649487D+00  0.277208D+00 -0.461596D-01  0.130827D+01 -0.845711D+00
                26            27            28            29            30 
      1  -0.898901D-01 -0.845711D+00 -0.158510D-01 -0.202910D+01 -0.448745D+00
      2  -0.157589D+01  0.154952D+01 -0.202910D+01  0.164594D+01  0.891291D+00
      3   0.154952D+01  0.605160D+01 -0.448745D+00  0.891291D+00  0.201990D+01
                31            32            33            34            35 
      1  -0.186073D+01 -0.160501D+00  0.123501D+01 -0.344198D+01  0.402747D+00
      2  -0.160501D+00 -0.107904D+01  0.379799D+00  0.402747D+00 -0.217272D+00
      3   0.123501D+01  0.379799D+00 -0.138442D+00  0.264497D+01 -0.189857D+00
                36            37            38            39            40 
      1   0.264497D+01  0.541626D+01  0.218220D+01 -0.165298D+01  0.171267D+01
      2  -0.189857D+00  0.218220D+01  0.124239D+01 -0.249599D+00  0.980627D+00
      3  -0.404848D+01 -0.165298D+01 -0.249599D+00 -0.280620D+00 -0.678858D+00
                41            42            43            44            45 
      1   0.980627D+00 -0.678858D+00 -0.365934D+01 -0.150623D+01 -0.198481D+01
      2  -0.161048D+01 -0.170284D+01 -0.150623D+01 -0.274405D+01 -0.147572D+01
      3  -0.170284D+01 -0.665857D+00 -0.198481D+01 -0.147572D+01 -0.395843D+01
                46            47            48            49            50 
      1   0.689633D-01  0.329101D+01 -0.311319D+01  0.414017D+01 -0.172558D+01
      2   0.329101D+01 -0.974690D+00  0.339466D+00 -0.172558D+01 -0.546653D+01
      3  -0.311319D+01  0.339466D+00 -0.178178D+01  0.508333D+00 -0.418068D+00
                51            52            53            54            55 
      1   0.508333D+00 -0.513002D+01  0.322876D+00 -0.261955D+01  0.257058D+01
      2  -0.418068D+00  0.322876D+00 -0.577115D+00  0.232957D+01 -0.197454D+01
      3   0.248206D+01 -0.261955D+01  0.232957D+01  0.500974D+01  0.111913D+01
                56            57            58            59            60 
      1  -0.197454D+01  0.111913D+01 -0.720852D+00  0.229078D+01 -0.836302D+00
      2   0.321914D+01 -0.532522D+00  0.229078D+01  0.349931D+01  0.507903D+00
      3  -0.532522D+00  0.238460D+01 -0.836302D+00  0.507903D+00 -0.136581D+01
                61            62            63            64            65 
      1   0.174583D+01 -0.116222D+01  0.240645D+01 -0.515833D+01  0.641525D+00
      2  -0.116222D+01  0.509938D+00 -0.162899D+01  0.641525D+00 -0.198803D+01
      3   0.240645D+01 -0.162899D+01 -0.292645D+01  0.328958D+01 -0.704790D+00
                66            67            68            69            70 
      1   0.328958D+01  0.165983D+01 -0.127359D+01 -0.657656D+00  0.631218D+01
      2  -0.704790D+00 -0.127359D+01  0.211806D+01  0.196445D+01  0.235850D+00
      3  -0.277139D+01 -0.657656D+00  0.196445D+01  0.727211D+00 -0.344506D+01
                71            72            73            74            75 
      1   0.235850D+00 -0.344506D+01  0.717339D+00 -0.648680D+00 -0.100694D+01
      2   0.349736D+01  0.820603D+00 -0.648680D+00  0.365634D+00 -0.119767D-01
      3   0.820603D+00  0.876600D+01 -0.100694D+01 -0.119767D-01  0.904967D+00
                76            77            78            79            80 
      1  -0.937502D+00  0.212743D+00 -0.126518D-01 -0.132334D+01  0.110545D+00
      2   0.212743D+00  0.516286D-01 -0.101877D+01  0.110545D+00 -0.140115D+01
      3  -0.126518D-01 -0.101877D+01 -0.735303D+00  0.344175D+00 -0.254416D+00
                81            82            83            84            85 
      1   0.344175D+00 -0.477983D+00  0.947083D+00  0.737812D+00  0.115676D+01
      2  -0.254416D+00  0.947083D+00 -0.410989D+00  0.746721D-02 -0.262774D+00
      3  -0.719575D+01  0.737812D+00  0.746721D-02 -0.295488D+00  0.479656D-01
                86            87            88            89            90 
      1  -0.262774D+00  0.479656D-01  0.133892D+01 -0.179622D-01  0.367895D-01
      2   0.307354D+00  0.131072D+01 -0.179622D-01  0.190091D+01  0.122035D+01
      3   0.131072D+01  0.146910D+01  0.367895D-01  0.122035D+01  0.763424D+01
                91            92            93            94            95 
      1  -0.833639D+01 -0.374660D+01 -0.563153D+00 -0.289010D+01 -0.209938D+01
      2  -0.374660D+01 -0.279202D+01 -0.355440D+00 -0.209938D+01 -0.206731D+01
      3  -0.563153D+00 -0.355440D+00 -0.127266D+01 -0.124251D+00 -0.339376D+00
                96            97            98            99           100 
      1  -0.124251D+00  0.233878D+01  0.114055D+01 -0.710465D+00 -0.201081D+01
      2  -0.339376D+00  0.114055D+01  0.669385D+00 -0.369231D+00  0.243851D+01
      3  -0.622979D+00 -0.710465D+00 -0.369231D+00 -0.748852D-01 -0.127955D+01
               101           102           103           104           105 
      1   0.243851D+01 -0.127955D+01  0.197582D+01 -0.218852D+01  0.101953D+01
      2  -0.324192D+01  0.136960D+01 -0.218852D+01  0.447874D+01 -0.157612D+01
      3   0.136960D+01 -0.133380D+01  0.101953D+01 -0.157612D+01  0.137496D+01
               106           107           108           109           110 
      1  -0.203463D+01  0.161582D+01 -0.152802D+01 -0.338068D+00  0.708554D+00
      2   0.161582D+01 -0.311632D+01  0.203735D+01  0.708554D+00 -0.926314D+00
      3  -0.152802D+01  0.203735D+01 -0.215115D+01  0.371176D+00 -0.520705D+00
               111           112           113           114           115 
      1   0.371176D+00  0.634810D+00 -0.357776D+00 -0.456658D+00  0.134841D+01
      2  -0.520705D+00 -0.357776D+00  0.148886D+01  0.918529D+00 -0.439321D+00
      3  -0.867075D+00 -0.456658D+00  0.918529D+00  0.118623D+01 -0.888484D+00
               116           117           118           119           120 
      1  -0.439321D+00 -0.888484D+00  0.698929D+01 -0.167253D+01  0.231744D+01
      2   0.286348D+01  0.210449D+01 -0.167253D+01  0.132091D+01 -0.532336D+00
      3   0.210449D+01  0.476751D+01  0.231744D+01 -0.532336D+00  0.183383D+01
               121           122           123           124           125 
      1  -0.332795D+01  0.167983D+01 -0.721415D+00  0.447403D+01 -0.708242D+00
      2   0.167983D+01 -0.835448D+00  0.744740D+00 -0.708242D+00  0.111355D+01
      3  -0.721415D+00  0.744740D+00 -0.108951D+01  0.226495D+01 -0.873065D+00
               126           127           128           129           130 
      1   0.226495D+01  0.104090D+01 -0.479329D+00 -0.867765D+00 -0.129889D+01
      2  -0.873065D+00 -0.479329D+00  0.226072D+00  0.114089D+00  0.603550D+00
      3   0.163211D+01 -0.867765D+00  0.114089D+00  0.929066D+00  0.473177D+00
               131           132           133           134           135 
      1   0.603550D+00  0.473177D+00 -0.236742D+01  0.168575D+00  0.243531D+01
      2  -0.293239D+00 -0.100078D+01  0.168575D+00 -0.147027D+01 -0.953926D+00
      3  -0.100078D+01 -0.159540D+01  0.243531D+01 -0.953926D+00 -0.694064D+01
               136           137           138           139           140 
      1   0.857931D+00  0.945321D+00  0.298555D+00  0.257479D+01  0.218414D+01
      2   0.945321D+00  0.134488D+01 -0.472480D-01  0.218414D+01  0.757423D+01
      3   0.298555D+00 -0.472480D-01  0.312238D+00 -0.153407D+00 -0.599250D-01
               141           142           143           144           145 
      1  -0.153407D+00  0.604355D+00  0.144548D-01  0.695230D+00 -0.520952D+01
      2  -0.599250D-01  0.144548D-01  0.215867D+00  0.664164D+00 -0.195381D+01
      3   0.952153D+00  0.695230D+00  0.664164D+00 -0.385228D+00  0.163572D+01
               146           147           148           149           150 
      1  -0.195381D+01  0.163572D+01 -0.143987D+01 -0.162381D+01  0.631362D+00
      2  -0.290611D+01  0.909052D+00 -0.162381D+01 -0.172304D+01  0.834828D+00
      3   0.909052D+00 -0.142103D+01  0.631362D+00  0.834828D+00 -0.949419D+00
               151           152           153           154           155 
      1   0.196504D+01  0.771258D+00 -0.116568D+01 -0.937471D-01 -0.828997D+00
      2   0.771258D+00  0.159972D+01 -0.132725D+01 -0.828997D+00  0.224871D+00
      3  -0.116568D+01 -0.132725D+01  0.112495D+01 -0.455317D+00  0.230377D-01
               156           157           158           159           160 
      1  -0.455317D+00 -0.609282D+00  0.155087D+00 -0.171806D-01 -0.108092D+01
      2   0.230377D-01  0.155087D+00 -0.150087D+01 -0.139997D+01  0.119152D+00
      3   0.151622D+00 -0.171806D-01 -0.139997D+01 -0.157460D+01  0.203372D+00
               161           162           163           164           165 
      1   0.119152D+00  0.203372D+00  0.441102D+01 -0.299495D+01  0.188870D+01
      2  -0.321425D+01 -0.265496D+01 -0.299495D+01  0.350308D+01 -0.121757D+01
      3  -0.265496D+01 -0.588091D+01  0.188870D+01 -0.121757D+01  0.160632D+01
               166           167           168           169           170 
      1  -0.215026D+01  0.225688D+01 -0.854678D+00  0.226449D+01 -0.124888D+01
      2   0.225688D+01 -0.312579D+01  0.131314D+01 -0.124888D+01  0.219981D+01
      3  -0.854678D+00  0.131314D+01 -0.127428D+01  0.146761D+01 -0.178656D+01
               171 
      1   0.146761D+01
      2  -0.178656D+01
      3   0.153895D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.675097D+01  0.474841D+00 -0.822698D-01  0.150265D+00 -0.355008D+01
      2  -0.431576D+01 -0.105754D+00  0.217688D+01 -0.248924D+00  0.363186D+00
      3  -0.784059D+01 -0.118617D+02  0.751442D+01 -0.548190D+01  0.624642D+01
                 6             7             8             9            10 
      1   0.404867D+01 -0.632926D+00  0.107237D+02  0.952743D+01 -0.265217D-01
      2   0.275229D+01 -0.124281D+01  0.353863D+01  0.468303D+01  0.341023D+01
      3  -0.546716D+00  0.807581D+01 -0.603817D+00 -0.353853D+01  0.555522D+01
                11            12            13            14            15 
      1   0.578050D-01  0.250370D+00 -0.525635D+00  0.227986D+01 -0.341512D+01
      2  -0.789904D-01  0.330100D+01 -0.104086D+01 -0.261420D+00 -0.284897D+01
      3  -0.419764D+01 -0.480665D+00  0.228125D+01 -0.625659D+01  0.400197D+00
                16            17            18            19            20 
      1   0.172856D+00  0.326201D+01 -0.261491D+01 -0.158626D+01 -0.149438D+01
      2  -0.323798D+01 -0.339100D+01 -0.888627D+01  0.229320D+01 -0.890967D+00
      3   0.160193D+01 -0.437341D+00  0.328018D+01  0.422392D+00 -0.390360D+01
                21            22            23            24            25 
      1  -0.235885D+00  0.169331D+00  0.385580D+01 -0.127030D+01  0.417432D+00
      2   0.236435D+01  0.378372D+00 -0.257466D+01  0.108441D+01 -0.741633D+01
      3   0.957864D+00  0.167413D+01 -0.324433D+01  0.125898D+01 -0.318627D+01
                26            27            28            29            30 
      1   0.404129D+01 -0.340695D+01  0.106579D+00  0.217633D+01  0.241222D+01
      2  -0.704003D-02  0.382575D+00 -0.583520D+01  0.802778D+00 -0.249663D+01
      3   0.151195D+01 -0.679480D+00 -0.927223D+01  0.517644D+01 -0.153155D+01
                31            32            33            34            35 
      1  -0.229569D+00 -0.619280D+01 -0.585755D+01  0.210964D+01 -0.262639D+01
      2   0.334343D+01  0.221700D+01 -0.195538D+01 -0.286287D+01 -0.694958D+00
      3   0.142584D+02  0.849859D+01 -0.219265D+01 -0.765368D+01 -0.751717D+01
                36            37            38            39            40 
      1   0.495659D+01 -0.224431D+01  0.591347D+00 -0.853718D+00 -0.793761D+00
      2   0.943679D+01  0.632986D+01  0.208063D+01  0.168288D+01 -0.690027D+00
      3  -0.148635D+01  0.226309D+01 -0.857652D+00  0.845071D+00  0.249623D+01
                41            42            43            44            45 
      1   0.188751D+01 -0.219879D+01  0.238803D+01  0.544901D+01 -0.281754D+01
      2   0.322149D+01  0.149720D+01 -0.530960D+01  0.781193D+00  0.773647D+01
      3  -0.494742D+01 -0.258429D+01  0.272652D+01 -0.194278D+01 -0.173726D+01
                46            47            48            49            50 
      1   0.483876D+00  0.627474D+00  0.543505D-01  0.149139D+01  0.203590D+01
      2  -0.100446D+02  0.137034D+01 -0.436661D+01  0.238396D+01 -0.153161D+01
      3  -0.851641D+01  0.213197D+01 -0.190402D+01  0.104459D+02  0.172299D+02
                51            52            53            54            55 
      1  -0.271513D+01  0.101232D+01  0.991580D+00 -0.205184D+01 -0.123890D+01
      2   0.689710D+01 -0.121486D+02  0.639677D+01  0.134997D+02  0.141855D+01
      3   0.515990D+00 -0.353859D+01  0.154333D+01 -0.762478D+01  0.677682D+01
                56            57            58            59            60 
      1   0.281004D+01 -0.738066D+01  0.185109D+01 -0.385185D+01 -0.862340D+00
      2   0.601504D+00  0.421994D+01  0.497520D+00  0.168231D+01  0.148913D+00
      3  -0.102514D+02  0.232827D+01  0.274120D+01  0.588259D+01 -0.208817D+01
                61            62            63            64            65 
      1  -0.671951D+01  0.876253D+01  0.690554D+01  0.520156D-01 -0.385520D+01
      2  -0.662592D+00  0.297930D+00 -0.913163D+00  0.342092D+00  0.137499D+01
      3   0.297447D+01 -0.264911D+01  0.717076D+01  0.183379D+01 -0.755136D+01
                66            67            68            69            70 
      1   0.674861D-01 -0.398207D+00  0.140955D+01 -0.948354D+00 -0.117411D+01
      2   0.822047D+01  0.120372D+00 -0.455264D+01 -0.116994D+01 -0.338906D+01
      3  -0.441761D+00 -0.231702D+01  0.396181D+00  0.430814D+01  0.441766D+01
                71            72            73            74            75 
      1   0.711731D+01 -0.844492D+00  0.949809D+00 -0.426195D+00 -0.383230D-01
      2  -0.206178D+01 -0.161158D+02  0.718412D+00 -0.282435D+00  0.330402D+00
      3   0.778281D+01  0.236329D+01  0.180301D+00 -0.841911D+00 -0.639556D+00
                76            77            78            79            80 
      1  -0.946672D-01  0.762929D+00  0.291953D-01 -0.296584D+00  0.372948D+01
      2  -0.727766D+00  0.150763D+00 -0.334595D+00 -0.357828D+01  0.115637D+00
      3   0.124255D+01  0.130866D+00 -0.953750D-01 -0.490316D-02  0.209731D+00
                81            82            83            84            85 
      1   0.365517D+01  0.107131D+01 -0.598147D+00 -0.422979D-01 -0.279025D+00
      2   0.254725D+00  0.176234D+01 -0.539273D+00  0.600136D-01 -0.133292D+01
      3  -0.278711D+00 -0.126127D+01 -0.625483D+00 -0.131373D+00  0.135606D+01
                86            87            88            89            90 
      1   0.105128D+01 -0.192840D+00 -0.448609D+00  0.414881D+01  0.193951D+01
      2   0.201587D+01  0.176928D+01 -0.393432D+01  0.197447D+01  0.931757D+01
      3  -0.461278D+00 -0.143174D+01  0.268296D+00 -0.211033D+01 -0.140289D+01
                91            92            93            94            95 
      1   0.308187D+01  0.197680D+01 -0.126205D+01  0.177039D+01  0.149660D+01
      2  -0.566208D+01 -0.259950D+01  0.344175D+01 -0.269484D+01 -0.148898D+01
      3   0.499435D-01 -0.425997D+01 -0.662366D+00 -0.874448D+00 -0.292625D+01
                96            97            98            99           100 
      1  -0.576854D+00 -0.106074D+01 -0.216444D+00  0.724635D+00  0.254759D+01
      2   0.159974D+01  0.210571D+01  0.108422D+01 -0.147194D+01 -0.173315D+01
      3   0.192800D+00  0.532432D+00  0.139522D+01 -0.335149D+00 -0.601498D+01
               101           102           103           104           105 
      1  -0.237778D+01  0.404562D+01 -0.230613D+01  0.240845D+01 -0.368658D+01
      2   0.361096D+00  0.543719D+00  0.736515D+00 -0.435783D+00 -0.206542D+00
      3   0.459125D+01 -0.325606D+01  0.684390D+01 -0.503558D+01  0.283429D+01
               106           107           108           109           110 
      1   0.346823D+01 -0.281407D+01  0.446886D+01 -0.121635D+01  0.868768D+00
      2  -0.166111D+01  0.336237D+00 -0.168377D-01  0.700007D+00  0.533132D-01
      3  -0.594884D+01  0.382650D+01 -0.408926D+01 -0.132442D+01  0.395641D+00
               111           112           113           114           115 
      1   0.313026D+01  0.886401D+00 -0.286942D+01 -0.333267D+01  0.290165D+01
      2  -0.277316D+00  0.286235D+00  0.213110D+00 -0.126705D+00 -0.250819D+01
      3   0.921934D+00  0.155327D+01 -0.140630D+01 -0.120832D+01  0.390382D+01
               116           117           118           119           120 
      1  -0.343562D+01 -0.123138D+02 -0.256264D+00  0.457008D+00  0.289801D+00
      2   0.178441D+00  0.865795D+00  0.695686D+01 -0.196005D+01  0.775663D+01
      3  -0.141802D+01 -0.324709D+01  0.581642D+01 -0.652449D+01  0.241504D+01
               121           122           123           124           125 
      1  -0.130764D+00 -0.487274D+00 -0.662914D+00 -0.138099D+00  0.144784D+01
      2  -0.210276D+01  0.230763D+01 -0.432962D+01  0.547231D+01 -0.283488D+01
      3  -0.401563D+01  0.363432D+01 -0.226439D+01  0.280851D+01 -0.450090D+01
               126           127           128           129           130 
      1   0.832470D-01  0.430434D+00 -0.230901D+00 -0.457666D+00 -0.197264D-01
      2   0.565045D+01 -0.228901D+01  0.173126D+00  0.372484D+01  0.283421D+00
      3   0.315847D+01  0.160039D+01 -0.164522D+01 -0.668804D+00 -0.796879D+00
               131           132           133           134           135 
      1   0.909764D+00 -0.209599D+00 -0.585884D+00  0.353904D+01  0.193308D+01
      2  -0.256317D+01 -0.450055D+01  0.299204D+01 -0.291436D+01 -0.194346D+02
      3   0.108556D+01  0.250509D+01 -0.543701D+00  0.483865D+01  0.380479D+01
               136           137           138           139           140 
      1  -0.256293D+00 -0.419956D+00 -0.533973D+00 -0.264499D+00 -0.161379D+01
      2   0.102125D+01 -0.111057D+00  0.130194D+01 -0.809909D-01  0.297874D+00
      3  -0.212815D+01 -0.367034D+01  0.257234D+00 -0.870460D+00 -0.224458D+02
               141           142           143           144           145 
      1  -0.251878D+01 -0.627756D+00  0.621564D+00  0.207029D+00  0.287732D+01
      2   0.337821D+01  0.410904D+00  0.170183D+01 -0.103870D+01  0.464289D+01
      3   0.408586D-01  0.412977D+00 -0.529500D+00 -0.102194D+01  0.159835D+02
               146           147           148           149           150 
      1  -0.477057D-01 -0.366429D+01  0.552898D+00  0.988822D+00 -0.254082D+01
      2   0.113144D+01 -0.222904D+00  0.112392D+01  0.146480D+01 -0.359276D+00
      3   0.431741D+01 -0.448867D+01  0.619100D+01  0.428969D+01 -0.229544D+01
               151           152           153           154           155 
      1  -0.258008D+01 -0.741916D+00  0.184522D+01 -0.106533D+01 -0.263250D-02
      2  -0.336610D+01 -0.127575D+01  0.897546D+00 -0.538222D+00  0.182556D+00
      3  -0.559556D+01 -0.230424D+01  0.376076D+01  0.155403D+01  0.398520D+00
               156           157           158           159           160 
      1   0.138537D+00  0.388577D-02 -0.287258D+01 -0.508169D+01  0.320276D+00
      2   0.787380D+00 -0.301446D+00 -0.132562D+01 -0.139910D+01 -0.240543D+01
      3   0.705770D+00  0.230568D+01  0.109743D+01  0.142377D+01  0.306169D+01
               161           162           163           164           165 
      1  -0.305346D+01 -0.140171D+02  0.304039D+01 -0.587527D+00  0.416249D+01
      2  -0.259146D+01 -0.601995D+01  0.159814D+00 -0.665488D+00  0.293894D+01
      3   0.345217D+01  0.270425D+01 -0.675876D+01 -0.402678D+00 -0.264093D+01
               166           167           168           169           170 
      1  -0.117110D+01  0.145306D+01 -0.349520D+01  0.255475D+01 -0.136406D+01
      2   0.667875D-01  0.799843D+00 -0.189646D+01 -0.384936D+00 -0.171708D+01
      3   0.409398D+01 -0.685053D+00  0.564847D+00 -0.431256D+01 -0.547142D+00
               171 
      1   0.272053D+01
      2   0.183469D+01
      3  -0.801060D+00
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.925771D+01  0.824186D+01 -0.765917D+01  0.594227D+01 -0.123985D+02
      2  -0.129748D+02 -0.112037D+01  0.325334D+01 -0.103988D+00  0.176491D+02
      3   0.371708D+01 -0.712148D+01  0.440583D+01 -0.583829D+01 -0.525052D+01
      4   0.653713D+01 -0.186759D+02  0.145905D+02 -0.160609D+02 -0.128953D+01
      5  -0.716923D+01  0.739097D+01 -0.476202D+01  0.519044D+01 -0.182862D+01
      6   0.179518D+02 -0.237351D+01  0.943775D+00 -0.211185D+01  0.301763D+01
                 6             7             8             9            10 
      1   0.105440D+01 -0.864524D+01  0.188250D+01  0.683994D+01 -0.121255D+02
      2   0.904121D+00  0.267580D+01  0.142410D+01 -0.100644D+02  0.887105D+01
      3  -0.195852D+01  0.596944D+01 -0.330660D+01  0.322444D+01  0.325449D+01
      4  -0.237977D+01  0.139613D+02 -0.409103D+01  0.800133D+01 -0.994074D+01
      5   0.629820D+01 -0.551012D+01  0.788698D+01  0.903403D+01  0.862118D+01
      6  -0.113908D+02  0.186596D+01 -0.160430D+02 -0.160312D+02 -0.293805D+01
                11            12            13            14            15 
      1  -0.104981D+02  0.630787D+01 -0.126499D+02  0.122358D+02  0.215908D+01
      2   0.496279D+01 -0.513850D+01  0.718158D+01 -0.119549D+02  0.107854D+01
      3   0.553533D+01 -0.116937D+01  0.546832D+01 -0.280977D+00 -0.323762D+01
      4   0.630217D+01 -0.698139D+00  0.756632D+01  0.744915D+01 -0.954175D-01
      5  -0.244993D+00  0.138703D+01 -0.788753D+00  0.186743D+00 -0.636502D+01
      6   0.748156D+00 -0.767422D+00  0.993731D+00 -0.473559D+00  0.334287D+00
                16            17            18            19            20 
      1   0.113512D+02  0.165163D+01  0.667904D+01 -0.121729D+02 -0.410819D+01
      2  -0.526727D+01  0.262147D+01  0.649763D+01  0.101290D+02  0.410433D+01
      3  -0.608397D+01 -0.427310D+01 -0.131767D+02  0.204390D+01  0.386714D-02
      4  -0.158020D+01 -0.882466D-01 -0.616001D+01 -0.206157D+01 -0.201785D-01
      5   0.655919D+01 -0.619897D+01 -0.173452D+02 -0.377339D+01 -0.493583D+00
      6  -0.824091D+00  0.447822D+01 -0.179205D+01 -0.189947D+00 -0.159410D+01
                21            22            23            24            25 
      1  -0.143249D+01  0.422599D+01  0.590270D+01  0.126589D+01 -0.331906D+01
      2  -0.266367D+00 -0.476159D+01 -0.151623D+02  0.215755D+01 -0.396890D+00
      3   0.169886D+01  0.535600D+00  0.925956D+01 -0.342345D+01  0.371595D+01
      4   0.113374D+00 -0.109076D+02 -0.317490D+01 -0.409645D+00  0.339900D+01
      5   0.160714D+01  0.820761D+00 -0.700270D+00  0.178688D+01  0.546490D+00
      6   0.223453D+00  0.103236D+00  0.732550D+00 -0.167312D+01  0.114388D+01
                26            27            28            29            30 
      1   0.406662D+01  0.527004D+01 -0.535109D+00  0.463661D+01 -0.787542D+00
      2  -0.208754D+01  0.893975D+01  0.663165D+01 -0.126971D+01 -0.426442D+01
      3  -0.197907D+01 -0.142098D+02 -0.609654D+01 -0.336690D+01  0.505197D+01
      4  -0.903466D+00  0.702718D+00  0.570050D+01 -0.206959D+01 -0.650763D+01
      5   0.159186D+01  0.235809D+01  0.574202D+01 -0.517489D+01 -0.169458D+02
      6   0.283826D+01  0.493486D+01 -0.315783D+01  0.623479D+00 -0.325100D+01
                31            32            33            34            35 
      1   0.964581D+01  0.215216D+01 -0.251658D+01  0.123504D+02  0.110700D+01
      2  -0.508121D+01  0.867226D-01  0.499173D+01 -0.752201D+01 -0.683516D+01
      3  -0.456460D+01 -0.223888D+01 -0.247515D+01 -0.482841D+01  0.572815D+01
      4   0.456866D+01 -0.378346D+01 -0.915606D+00 -0.933551D+01  0.474273D+01
      5  -0.117382D+02  0.271284D+00 -0.549485D+01 -0.232332D+02 -0.153385D+01
      6  -0.149394D+01 -0.710351D+01  0.686925D+00 -0.309604D+01 -0.708450D+01
                36            37            38            39            40 
      1  -0.527941D+01 -0.188647D+02 -0.100037D+02  0.678970D+01 -0.127673D+02
      2   0.111355D+02  0.295158D+01  0.304739D+01 -0.496906D+01  0.443973D+01
      3  -0.585609D+01  0.159131D+02  0.695630D+01 -0.182063D+01  0.832754D+01
      4   0.102081D+01 -0.154944D+02 -0.436517D+01  0.356504D+01  0.201502D+00
      5   0.167246D+02  0.708687D+01  0.106758D+01  0.102044D+02  0.473246D+01
      6  -0.273109D+01  0.206575D+01  0.247280D+01  0.163225D+01  0.291669D+01
                41            42            43            44            45 
      1  -0.126217D+02 -0.241028D+01  0.138082D+02  0.133058D+01 -0.322466D+01
      2   0.128642D+02  0.123199D+01 -0.974770D+01  0.209762D+00 -0.914871D+01
      3  -0.242566D+00  0.117829D+01 -0.406053D+01 -0.154034D+01  0.123734D+02
      4   0.691194D+01  0.763138D+01  0.112743D+02  0.995545D+01  0.491702D+01
      5   0.699429D+01  0.584545D+01  0.179826D+02  0.800789D+01  0.211878D+02
      6   0.741546D+01  0.833826D+01  0.432149D+01  0.108252D+02  0.842374D+01
                46            47            48            49            50 
      1   0.588521D-01  0.193948D+02 -0.198630D+02  0.225002D+02 -0.687595D+01
      2  -0.686721D+00 -0.119545D+02  0.978420D+01 -0.154214D+02 -0.170746D+01
      3   0.627869D+00 -0.744027D+01  0.100788D+02 -0.707875D+01  0.858340D+01
      4   0.191669D+02 -0.511434D+01  0.198433D+01 -0.961978D+01 -0.260651D+02
      5  -0.217270D+02  0.266750D+01 -0.103827D+02  0.363522D+01 -0.404947D+01
      6   0.216997D+00  0.106824D+00  0.100657D+01 -0.646189D+00 -0.837000D-01
                51            52            53            54            55 
      1   0.512006D+01 -0.268329D+02  0.395535D+01 -0.839304D+01  0.142050D+02
      2  -0.546679D+00  0.117114D+02 -0.160528D+00  0.123979D+02 -0.114774D+02
      3  -0.457338D+01  0.151215D+02 -0.379482D+01 -0.400481D+01 -0.272757D+01
      4  -0.240406D+01  0.318619D+01 -0.163864D+01  0.124034D+02  0.862988D+01
      5   0.141799D+02 -0.168506D+02  0.131252D+02  0.250109D+02 -0.102490D+01
      6   0.785808D+00  0.153288D+01 -0.109983D+01 -0.146389D+01  0.558111D+01
                56            57            58            59            60 
      1  -0.712314D+01  0.889947D+00 -0.628726D+01 -0.137193D+02 -0.693857D+00
      2   0.126994D+02 -0.161361D+01  0.122450D+02  0.266837D+02  0.219717D+01
      3  -0.557626D+01  0.723663D+00 -0.595772D+01 -0.129644D+02 -0.150331D+01
      4  -0.393463D+01  0.432185D+01  0.452485D+01  0.139220D+02 -0.291526D+01
      5   0.175573D+01  0.154489D+01  0.175534D+01 -0.188836D+01  0.182580D+01
      6  -0.468779D+01  0.126933D+02 -0.477169D+01  0.375441D+01 -0.129868D+01
                61            62            63            64            65 
      1   0.297525D+01  0.110947D+01  0.453006D+01  0.263687D+02 -0.122228D+01
      2  -0.294652D+01  0.215931D+01 -0.682166D+01 -0.194613D+02 -0.165707D+01
      3  -0.287320D-01 -0.326878D+01  0.229161D+01 -0.690733D+01  0.287935D+01
      4   0.465022D+01 -0.341915D+01  0.104768D+02 -0.709312D+01  0.110158D+02
      5   0.298527D+01  0.357394D+01 -0.155208D+01 -0.203226D+02  0.485704D+01
      6   0.127980D+02 -0.555503D+01 -0.119433D+02  0.156676D+01 -0.347445D+01
                66            67            68            69            70 
      1  -0.907370D+01 -0.663573D+01 -0.157525D+01  0.751193D+00 -0.157808D+02
      2   0.116071D+02  0.468109D+01  0.390461D+01 -0.111309D+01  0.158979D+02
      3  -0.253338D+01  0.195464D+01 -0.232935D+01  0.361894D+00 -0.117032D+00
      4   0.547563D+01  0.103736D+02 -0.580416D+01 -0.847458D+01  0.426537D+01
      5   0.231701D+02  0.465982D+01 -0.969506D+01 -0.246543D+01  0.271480D+02
      6  -0.809309D-01 -0.321299D+01  0.259031D+01  0.818693D+01 -0.159832D+01
                71            72            73            74            75 
      1  -0.379724D+01 -0.298627D+01  0.954170D+00  0.593988D-01  0.109180D+01
      2   0.562214D+01 -0.211011D+02 -0.389537D+01  0.281537D-01  0.912529D+00
      3  -0.182490D+01  0.240873D+02  0.294120D+01 -0.875526D-01 -0.200433D+01
      4  -0.103870D+02 -0.711082D+01  0.307415D+00  0.142496D+01 -0.620841D+00
      5  -0.401929D+01 -0.398075D+02 -0.125229D+01  0.193753D+00  0.524066D+01
      6   0.945273D+01  0.575891D+00 -0.924472D+00 -0.745658D+00  0.536175D+00
                76            77            78            79            80 
      1   0.307884D+00 -0.349846D+01 -0.831570D+00  0.243517D+00  0.850422D+00
      2   0.935061D-01  0.731402D+00 -0.198440D+01  0.133084D+01 -0.279650D+01
      3  -0.401390D+00  0.276706D+01  0.281596D+01 -0.157436D+01  0.194608D+01
      4   0.161676D+01 -0.207273D+00 -0.296532D+00 -0.709087D+00 -0.109325D+00
      5   0.189002D+00 -0.686355D+00 -0.729159D+00  0.418667D+01  0.760871D-01
      6  -0.211866D+00  0.388148D+00  0.500578D+01  0.149662D+00  0.391809D+01
                81            82            83            84            85 
      1  -0.151176D+02  0.176759D+01  0.221261D+01  0.255311D+01  0.274025D+01
      2  -0.140886D+02 -0.395455D+01 -0.945300D+00 -0.475896D+00 -0.168552D+01
      3   0.292061D+02  0.218696D+01 -0.126731D+01 -0.207722D+01 -0.105473D+01
      4   0.675305D+00  0.206755D+01  0.674495D+00  0.462303D+00  0.102748D+01
      5  -0.192251D+01  0.115514D+01  0.658493D+00  0.477538D+01  0.516822D+00
      6  -0.552497D+01  0.726436D+00 -0.263962D+00 -0.397849D+00  0.168164D+00
                86            87            88            89            90 
      1  -0.504612D+01 -0.237241D+01  0.360388D+01 -0.149807D+01 -0.153510D+02
      2   0.153776D+01 -0.160949D+01 -0.228324D+01 -0.304890D+01 -0.142209D+02
      3   0.350836D+01  0.398190D+01 -0.132064D+01  0.454698D+01  0.295720D+02
      4   0.666710D+00  0.287450D+01  0.620813D+00  0.357157D+01  0.339404D+01
      5   0.317135D+01  0.344666D+01  0.365979D+01  0.302428D+01  0.175448D+02
      6   0.281622D+01  0.663593D+01  0.205450D+00  0.444876D+01  0.277867D+01
                91            92            93            94            95 
      1   0.425987D+02  0.160129D+02  0.998196D+00  0.972814D+01  0.674299D+01
      2  -0.179659D+02 -0.495757D+01 -0.153956D+01 -0.150735D+01  0.766498D+00
      3  -0.246328D+02 -0.110553D+02  0.541366D+00 -0.822079D+01 -0.750949D+01
      4   0.251525D+02  0.159126D+02  0.167823D+01  0.147310D+02  0.121853D+02
      5   0.792729D+01  0.367662D+01  0.619271D+01  0.243782D+01  0.239903D+01
      6   0.164405D+01  0.179158D+01  0.178028D+01  0.142223D+01  0.129494D+01
                96            97            98            99           100 
      1   0.626480D+00 -0.113667D+02 -0.484197D+01  0.253323D+01 -0.262357D+01
      2  -0.852666D+00  0.340768D+01  0.617377D+00 -0.110670D+01  0.722421D+01
      3   0.226186D+00  0.795899D+01  0.422459D+01 -0.142653D+01 -0.460064D+01
      4   0.757538D+00 -0.789220D+01 -0.501274D+01  0.291629D+01 -0.101899D+02
      5   0.284694D+01  0.422129D+01  0.197865D+01 -0.121328D+00  0.360431D+01
      6   0.185884D+01  0.227124D+01  0.181258D+01 -0.385641D+00 -0.745029D+01
               101           102           103           104           105 
      1   0.767230D+01 -0.295620D+01  0.490315D+01 -0.121261D+02  0.451407D+01
      2  -0.139557D+02  0.446134D+01 -0.942417D+01  0.204848D+02 -0.710757D+01
      3   0.628344D+01 -0.150515D+01  0.452102D+01 -0.835869D+01  0.259349D+01
      4   0.139994D+02 -0.679283D+01  0.112487D+02 -0.115442D+02  0.516470D+01
      5  -0.376346D+01  0.411057D+01 -0.201790D+01  0.304282D+01 -0.181740D+01
      6   0.895340D+01 -0.812372D+01  0.661368D+01 -0.106720D+02  0.882598D+01
               106           107           108           109           110 
      1  -0.383149D+01  0.818779D+01 -0.669820D+01 -0.162356D+01  0.275038D+01
      2   0.461281D+01 -0.102907D+02  0.538093D+01  0.217085D+01 -0.426085D+01
      3  -0.781317D+00  0.210293D+01  0.131728D+01 -0.547281D+00  0.151046D+01
      4  -0.811905D+01  0.770159D+01 -0.693109D+01 -0.139349D+01  0.452015D+01
      5   0.394729D+01 -0.329052D+01  0.376436D+01 -0.943925D+00  0.692019D+00
      6  -0.839740D+01  0.127453D+02 -0.115295D+02  0.168024D+01 -0.318846D+01
               111           112           113           114           115 
      1   0.144724D+01  0.865111D+00 -0.492420D+01 -0.285867D+01  0.941384D+00
      2  -0.197852D+01 -0.160888D+01  0.698519D+01  0.414342D+01 -0.135412D+01
      3   0.531274D+00  0.743764D+00 -0.206099D+01 -0.128475D+01  0.412731D+00
      4   0.170566D+01  0.365221D+01 -0.231451D+01 -0.205894D+01  0.423924D+01
      5   0.197377D+01  0.285041D+00 -0.907700D+00 -0.986139D+00  0.174634D+01
      6  -0.488737D+01 -0.237999D+01  0.510435D+01  0.770136D+01 -0.454022D+01
               116           117           118           119           120 
      1  -0.903798D+01 -0.943715D+01  0.520252D+02 -0.108060D+02  0.158541D+02
      2   0.104329D+02  0.434917D+01 -0.278308D+02  0.538610D+01 -0.910319D+01
      3  -0.139493D+01  0.508798D+01 -0.241944D+02  0.541993D+01 -0.675093D+01
      4  -0.324298D+01 -0.348813D+01 -0.112752D+02  0.107327D+02 -0.359812D+01
      5  -0.102006D+01 -0.191284D+01  0.185783D+02 -0.406976D+01  0.148076D+02
      6   0.116905D+02  0.224210D+02 -0.344977D+00  0.607430D+00 -0.339102D+00
               121           122           123           124           125 
      1  -0.203413D+02  0.794516D+01 -0.432834D+01  0.260858D+02 -0.378977D+01
      2   0.105671D+02 -0.202419D+01  0.203347D+01 -0.154059D+02  0.194768D+01
      3   0.977424D+01 -0.592098D+01  0.229487D+01 -0.106799D+02  0.184208D+01
      4   0.128293D+02 -0.712595D+01  0.509286D+01 -0.510656D+01  0.727882D+01
      5  -0.619319D+01  0.534065D+01 -0.785915D+01  0.184764D+02 -0.592024D+01
      6   0.127223D+01 -0.164098D+01  0.193360D+01 -0.922639D+00  0.222133D+01
               126           127           128           129           130 
      1   0.110077D+02  0.668179D+01 -0.304840D+01 -0.480295D+01 -0.698364D+01
      2  -0.988237D+01 -0.593975D+01  0.215842D+01  0.413783D+01  0.464736D+01
      3  -0.112532D+01 -0.742044D+00  0.889978D+00  0.665127D+00  0.233628D+01
      4  -0.527421D+01 -0.287927D+01  0.253491D+01  0.102286D+01  0.458707D+01
      5   0.131967D+02 -0.590373D+01  0.126274D+01  0.104744D+02  0.358804D+01
      6  -0.113088D+01  0.789125D+00 -0.104055D+00  0.441615D-02 -0.163864D+01
               131           132           133           134           135 
      1   0.123181D+00 -0.270503D+00 -0.113010D+02 -0.986168D+00  0.984038D+00
      2  -0.121316D+00 -0.215300D+01  0.104206D+02 -0.107311D+01 -0.169932D+02
      3  -0.186457D-02  0.242350D+01  0.880393D+00  0.205928D+01  0.160092D+02
      4  -0.174409D+01 -0.567869D+01  0.128799D+01 -0.813467D+01 -0.607056D+01
      5  -0.522863D+01 -0.883261D+01  0.187027D+02 -0.581515D+01 -0.390878D+02
      6   0.246324D+01  0.442168D+01 -0.101477D+01  0.482938D+01  0.217167D+01
               136           137           138           139           140 
      1   0.484993D+01  0.385214D+01  0.195346D+01  0.127934D+02  0.195685D+01
      2  -0.270363D+00  0.729689D+00 -0.103299D+01 -0.346193D+01  0.125518D+02
      3  -0.457957D+01 -0.458182D+01 -0.920478D+00 -0.933144D+01 -0.145086D+02
      4   0.654436D+01  0.108664D+02 -0.340353D+00  0.166586D+02  0.402491D+02
      5   0.162203D+01 -0.451073D+00  0.248624D+01 -0.104815D+01  0.100674D+01
      6  -0.288968D+00 -0.553083D+00  0.704256D+00  0.390145D-01 -0.951396D+00
               141           142           143           144           145 
      1  -0.772889D+00  0.348332D+01 -0.595969D+00  0.868168D+00 -0.714368D+01
      2   0.772163D+00 -0.158712D+01  0.463441D+00 -0.935810D+00  0.741009D+01
      3   0.725968D-03 -0.189620D+01  0.132528D+00  0.676411D-01 -0.266410D+00
      4   0.312213D-01 -0.159968D-01  0.893590D+00  0.325995D+01  0.154393D+02
      5   0.610319D+01  0.499774D+01  0.378276D+01 -0.205309D+01 -0.293315D+01
      6   0.416958D+01  0.130765D+01  0.486982D+01  0.572535D+00 -0.845147D+01
               146           147           148           149           150 
      1  -0.120687D+02  0.573573D+01 -0.719166D+01 -0.816312D+01  0.376200D+01
      2   0.145387D+02 -0.335749D+01  0.878729D+01  0.111829D+02 -0.418096D+01
      3  -0.247001D+01 -0.237825D+01 -0.159563D+01 -0.301978D+01  0.418966D+00
      4   0.727250D+01 -0.579466D+01  0.780083D+01  0.525271D+01 -0.207380D+01
      5  -0.191438D+01  0.242468D+01 -0.122038D+01 -0.864280D+00 -0.605358D-01
      6  -0.653652D+01  0.780835D+01 -0.448431D+01 -0.562773D+01  0.631500D+01
               151           152           153           154           155 
      1   0.571946D+01  0.621851D+01 -0.688428D+01 -0.918054D+00 -0.189757D+01
      2  -0.285496D+01 -0.667777D+01  0.328814D+01  0.138814D+01  0.575892D+00
      3  -0.286449D+01  0.459259D+00  0.359614D+01 -0.470083D+00  0.132168D+01
      4  -0.671085D+01 -0.138762D+01  0.247846D+01 -0.160432D+01  0.523506D+01
      5   0.332161D+01 -0.524717D+00 -0.208225D+01 -0.126519D+01  0.531943D+00
      6   0.583011D+01  0.830701D+01 -0.578975D+01  0.161923D+01  0.502407D-01
               156           157           158           159           160 
      1  -0.128496D+01 -0.952377D+00 -0.592605D+01 -0.511927D+01 -0.229059D+01
      2   0.797071D+00 -0.947587D-01  0.819842D+01  0.677188D+01  0.107902D+01
      3   0.487893D+00  0.104714D+01 -0.227237D+01 -0.165261D+01  0.121157D+01
      4   0.184355D+01  0.429517D+01 -0.326797D+01 -0.245241D+01  0.461919D+01
      5   0.370073D+01 -0.117187D+00 -0.264875D+01 -0.299128D+01  0.430993D+01
      6  -0.410812D+00 -0.120678D-01  0.800883D+01  0.114632D+02 -0.112385D+01
               161           162           163           164           165 
      1  -0.997077D+01 -0.109811D+02  0.122321D+02 -0.117545D+01  0.247418D+01
      2   0.127120D+02  0.399176D+01  0.184133D+00 -0.955046D+01 -0.331481D+00
      3  -0.274125D+01  0.698939D+01 -0.124162D+02  0.107259D+02 -0.214270D+01
      4  -0.644981D+01 -0.572245D+01 -0.254525D+02  0.228423D+02 -0.106119D+02
      5  -0.567936D+01 -0.122445D+02  0.106548D+02 -0.684348D+01  0.896248D+01
      6   0.154091D+02  0.267495D+02 -0.100955D+02  0.816767D+01 -0.907464D+01
               166           167           168           169           170 
      1  -0.128366D+01 -0.295316D+01  0.172201D+01  0.368761D+01  0.295888D+01
      2  -0.661041D+01  0.128811D+02 -0.433581D+01 -0.888052D+00 -0.643916D+01
      3   0.789407D+01 -0.992795D+01  0.261380D+01 -0.279956D+01  0.348029D+01
      4   0.171506D+02 -0.181546D+02  0.727904D+01 -0.120342D+02  0.107209D+02
      5  -0.468705D+01  0.608461D+01 -0.473146D+01  0.904706D+01 -0.688442D+01
      6   0.611108D+01 -0.923448D+01  0.867167D+01 -0.774795D+01  0.110896D+02
               171 
      1  -0.167429D+01
      2   0.106786D+01
      3   0.606427D+00
      4  -0.948888D+01
      5   0.798445D+01
      6  -0.850685D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sun Sep 26 19:55:16 2021, MaxMem=  6442450944 cpu:           10703.5 elap:            1338.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.32496 -19.26556 -14.43986 -10.44054 -10.34465
 Alpha  occ. eigenvalues --  -10.31089 -10.29090 -10.28265  -1.21411  -1.12097
 Alpha  occ. eigenvalues --   -0.99711  -0.89533  -0.80648  -0.77754  -0.71627
 Alpha  occ. eigenvalues --   -0.65925  -0.61566  -0.58706  -0.57848  -0.56952
 Alpha  occ. eigenvalues --   -0.54864  -0.51254  -0.51163  -0.48218  -0.47707
 Alpha  occ. eigenvalues --   -0.46819  -0.43512  -0.42352  -0.41865  -0.41244
 Alpha  occ. eigenvalues --   -0.38307  -0.33849
 Alpha virt. eigenvalues --    0.06352   0.07309   0.10080   0.10446   0.11343
 Alpha virt. eigenvalues --    0.13078   0.14948   0.15156   0.15995   0.16455
 Alpha virt. eigenvalues --    0.18091   0.18726   0.19116   0.19863   0.20801
 Alpha virt. eigenvalues --    0.21465   0.22098   0.22618   0.23546   0.23755
 Alpha virt. eigenvalues --    0.25978   0.26448   0.26987   0.27981   0.28262
 Alpha virt. eigenvalues --    0.29323   0.30039   0.30554   0.31286   0.31400
 Alpha virt. eigenvalues --    0.33732   0.34363   0.35293   0.36559   0.36843
 Alpha virt. eigenvalues --    0.37667   0.38392   0.38531   0.38667   0.40327
 Alpha virt. eigenvalues --    0.40677   0.41371   0.41952   0.42485   0.43186
 Alpha virt. eigenvalues --    0.43575   0.44205   0.44543   0.44929   0.45654
 Alpha virt. eigenvalues --    0.46364   0.47001   0.47612   0.47880   0.48558
 Alpha virt. eigenvalues --    0.49078   0.49696   0.50438   0.51112   0.52806
 Alpha virt. eigenvalues --    0.53918   0.54106   0.54948   0.55834   0.56227
 Alpha virt. eigenvalues --    0.56751   0.57259   0.57805   0.58372   0.59189
 Alpha virt. eigenvalues --    0.60143   0.61148   0.61604   0.62248   0.62668
 Alpha virt. eigenvalues --    0.63675   0.64738   0.64938   0.66063   0.66696
 Alpha virt. eigenvalues --    0.67114   0.67708   0.68800   0.69562   0.70052
 Alpha virt. eigenvalues --    0.70868   0.71610   0.72127   0.73748   0.75813
 Alpha virt. eigenvalues --    0.76170   0.78336   0.79082   0.80366   0.80558
 Alpha virt. eigenvalues --    0.81542   0.82981   0.84169   0.84788   0.86056
 Alpha virt. eigenvalues --    0.87638   0.88689   0.90307   0.91990   0.93889
 Alpha virt. eigenvalues --    0.95651   0.97765   1.00549   1.00863   1.04940
 Alpha virt. eigenvalues --    1.06047   1.08186   1.08432   1.10305   1.11849
 Alpha virt. eigenvalues --    1.12348   1.13604   1.14404   1.15415   1.16763
 Alpha virt. eigenvalues --    1.19531   1.19742   1.23752   1.25812   1.28093
 Alpha virt. eigenvalues --    1.30541   1.31859   1.36763   1.37603   1.40489
 Alpha virt. eigenvalues --    1.41421   1.44202   1.46384   1.47037   1.48723
 Alpha virt. eigenvalues --    1.51784   1.52828   1.56663   1.59318   1.61902
 Alpha virt. eigenvalues --    1.65961   1.68007   1.69119   1.71525   1.73376
 Alpha virt. eigenvalues --    1.73753   1.75987   1.78053   1.80131   1.80275
 Alpha virt. eigenvalues --    1.84541   1.88179   1.88838   1.90257   1.93178
 Alpha virt. eigenvalues --    1.94135   1.95178   1.96789   1.97392   1.99362
 Alpha virt. eigenvalues --    2.01566   2.04114   2.05128   2.06959   2.08214
 Alpha virt. eigenvalues --    2.09024   2.11119   2.13046   2.15124   2.16447
 Alpha virt. eigenvalues --    2.19048   2.20443   2.22416   2.23575   2.24210
 Alpha virt. eigenvalues --    2.25790   2.26359   2.28055   2.31084   2.32996
 Alpha virt. eigenvalues --    2.36688   2.38048   2.39711   2.45821   2.46759
 Alpha virt. eigenvalues --    2.47484   2.51091   2.52706   2.54589   2.56232
 Alpha virt. eigenvalues --    2.63267   2.66554   2.70079   2.73327   2.75255
 Alpha virt. eigenvalues --    2.77584   2.78547   2.80114   2.88848   2.95229
 Alpha virt. eigenvalues --    2.96299   2.97509   3.01024   3.05935   3.06842
 Alpha virt. eigenvalues --    3.07985   3.12017   3.12961   3.16523   3.17942
 Alpha virt. eigenvalues --    3.22380   3.25587   3.28262   3.30033   3.32904
 Alpha virt. eigenvalues --    3.34889   3.45970   3.52357   3.71179   3.72732
 Alpha virt. eigenvalues --    3.91510   4.03872
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.328862   0.342637  -0.053114  -0.051556   0.011159  -0.042176
     2  C    0.342637   6.016089   0.416425  -0.044988  -0.035114   0.331442
     3  C   -0.053114   0.416425   5.672958   0.065667  -0.083942  -0.062348
     4  C   -0.051556  -0.044988   0.065667   5.229511  -0.169554   0.032725
     5  O    0.011159  -0.035114  -0.083942  -0.169554   8.490288   0.000666
     6  C   -0.042176   0.331442  -0.062348   0.032725   0.000666   4.279317
     7  N    0.033559  -0.291971  -0.251876  -0.095976   0.043205  -0.014817
     8  O    0.002941  -0.055887  -0.071750   0.172729   0.048537   0.002450
     9  H    0.000194   0.001694   0.137951  -0.054117  -0.031421  -0.007860
    10  H   -0.031394   0.263857   0.087331  -0.053271   0.006846  -0.067611
    11  H   -0.001259   0.002843   0.038676   0.107687   0.144584  -0.000350
    12  H   -0.002727   0.060823   0.162309   0.049275  -0.012012  -0.003137
    13  H   -0.000008   0.042202   0.200789  -0.034359  -0.011719   0.003537
    14  H   -0.001967   0.107593   0.011890  -0.002223   0.000376   0.206328
    15  H    0.000396   0.126815   0.004925   0.002470   0.000786   0.151228
    16  H    0.001970   0.040711  -0.021249   0.005523   0.000223   0.358715
    17  H    0.315383   0.000518  -0.078802   0.030057   0.003551   0.017105
    18  H    0.145104   0.139240   0.014154   0.016497  -0.008394  -0.010681
    19  H    0.243983   0.098235   0.008338   0.006268  -0.002646  -0.014567
               7          8          9         10         11         12
     1  C    0.033559   0.002941   0.000194  -0.031394  -0.001259  -0.002727
     2  C   -0.291971  -0.055887   0.001694   0.263857   0.002843   0.060823
     3  C   -0.251876  -0.071750   0.137951   0.087331   0.038676   0.162309
     4  C   -0.095976   0.172729  -0.054117  -0.053271   0.107687   0.049275
     5  O    0.043205   0.048537  -0.031421   0.006846   0.144584  -0.012012
     6  C   -0.014817   0.002450  -0.007860  -0.067611  -0.000350  -0.003137
     7  N    8.116908   0.029262   0.080085   0.010772  -0.003304  -0.281415
     8  O    0.029262   8.452030  -0.014276  -0.002535  -0.058404  -0.011706
     9  H    0.080085  -0.014276   0.936965   0.010003  -0.001246  -0.043424
    10  H    0.010772  -0.002535   0.010003   1.000784  -0.000327   0.002240
    11  H   -0.003304  -0.058404  -0.001246  -0.000327   0.596397   0.000808
    12  H   -0.281415  -0.011706  -0.043424   0.002240   0.000808   0.931346
    13  H   -0.232328  -0.017040   0.014123  -0.043254   0.001423   0.057615
    14  H    0.005250   0.000335   0.004954   0.006436  -0.000005  -0.000486
    15  H    0.020303   0.000293  -0.029131   0.000895   0.000007  -0.001879
    16  H   -0.026471   0.001203  -0.002943  -0.001745  -0.000026   0.006986
    17  H    0.007610   0.013525   0.008064  -0.031095  -0.002805  -0.000963
    18  H   -0.002024  -0.003240  -0.002835   0.004957   0.000358   0.000214
    19  H    0.002097  -0.001362   0.003081   0.029038  -0.000063  -0.000137
              13         14         15         16         17         18
     1  C   -0.000008  -0.001967   0.000396   0.001970   0.315383   0.145104
     2  C    0.042202   0.107593   0.126815   0.040711   0.000518   0.139240
     3  C    0.200789   0.011890   0.004925  -0.021249  -0.078802   0.014154
     4  C   -0.034359  -0.002223   0.002470   0.005523   0.030057   0.016497
     5  O   -0.011719   0.000376   0.000786   0.000223   0.003551  -0.008394
     6  C    0.003537   0.206328   0.151228   0.358715   0.017105  -0.010681
     7  N   -0.232328   0.005250   0.020303  -0.026471   0.007610  -0.002024
     8  O   -0.017040   0.000335   0.000293   0.001203   0.013525  -0.003240
     9  H    0.014123   0.004954  -0.029131  -0.002943   0.008064  -0.002835
    10  H   -0.043254   0.006436   0.000895  -0.001745  -0.031095   0.004957
    11  H    0.001423  -0.000005   0.000007  -0.000026  -0.002805   0.000358
    12  H    0.057615  -0.000486  -0.001879   0.006986  -0.000963   0.000214
    13  H    0.936021   0.001210  -0.002116  -0.005305  -0.000226  -0.000434
    14  H    0.001210   0.726749  -0.019117  -0.027517   0.004420  -0.016704
    15  H   -0.002116  -0.019117   0.711878  -0.055212  -0.002255   0.011318
    16  H   -0.005305  -0.027517  -0.055212   0.689519  -0.000941   0.000574
    17  H   -0.000226   0.004420  -0.002255  -0.000941   0.697221  -0.048784
    18  H   -0.000434  -0.016704   0.011318   0.000574  -0.048784   0.639249
    19  H   -0.000143   0.025953  -0.012657  -0.001847  -0.001269  -0.011691
              19
     1  C    0.243983
     2  C    0.098235
     3  C    0.008338
     4  C    0.006268
     5  O   -0.002646
     6  C   -0.014567
     7  N    0.002097
     8  O   -0.001362
     9  H    0.003081
    10  H    0.029038
    11  H   -0.000063
    12  H   -0.000137
    13  H   -0.000143
    14  H    0.025953
    15  H   -0.012657
    16  H   -0.001847
    17  H   -0.001269
    18  H   -0.011691
    19  H    0.669897
 Mulliken charges:
               1
     1  C    0.758013
     2  C   -1.563165
     3  C   -0.198333
     4  C    0.787634
     5  O   -0.395421
     6  C    0.840035
     7  N   -0.148866
     8  O   -0.487105
     9  H   -0.009862
    10  H   -0.191926
    11  H    0.175006
    12  H    0.086271
    13  H    0.090013
    14  H   -0.033475
    15  H    0.091053
    16  H    0.037830
    17  H    0.069685
    18  H    0.133122
    19  H   -0.040509
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.920310
     2  C   -1.755091
     3  C   -0.208195
     4  C    0.787634
     5  O   -0.220415
     6  C    0.935444
     7  N    0.027418
     8  O   -0.487105
 Electronic spatial extent (au):  <R**2>=           1058.5714
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.3367    Y=             -0.7130    Z=             -1.0995  Tot=              1.3530
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -48.6475   YY=            -48.4747   ZZ=            -52.0958
   XY=             -0.3399   XZ=              4.2785   YZ=             -0.9505
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.0918   YY=              1.2647   ZZ=             -2.3565
   XY=             -0.3399   XZ=              4.2785   YZ=             -0.9505
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -28.9085  YYY=              3.3731  ZZZ=             -2.5132  XYY=            -17.2570
  XXY=            -13.3447  XXZ=             -7.9186  XZZ=              3.3360  YZZ=              3.5152
  YYZ=              1.3474  XYZ=              2.4400
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -723.9975 YYYY=           -419.2000 ZZZZ=           -170.0236 XXXY=             38.0867
 XXXZ=             33.6976 YYYX=            -10.0095 YYYZ=              3.2809 ZZZX=              3.3652
 ZZZY=              2.2107 XXYY=           -187.7468 XXZZ=           -170.4754 YYZZ=            -92.7184
 XXYZ=             -0.2750 YYXZ=              6.5485 ZZXY=             -1.7820
 N-N= 4.071134801793D+02 E-N=-1.750952705182D+03  KE= 3.978024131238D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sun Sep 26 19:55:17 2021, MaxMem=  6442450944 cpu:               2.6 elap:               0.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.56034518D-01-2.39542537D-01-4.12141700D-01
 Polarizability= 8.26560838D+01 2.25054482D+00 7.56861279D+01
                -8.72644630D-01 1.77830684D+00 6.74213435D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 2      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.6626    0.6617        1.0809    1.0805
 2     -0.6626   -0.6617       -0.8983   -0.8994       -3.5450   -3.5454
 3     -1.0809   -1.0805        7.6396    7.6361        0.9001    0.8994
 4      0.8983    0.8994        0.0000    0.0000       -1.0829   -1.0805
 5     -4.0945   -4.0907        1.0829    1.0805        0.6621    0.6617
 6     -0.9001   -0.8994       -0.6621   -0.6617        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -1.9852   -1.9852        3.2416    3.2416
 2      2.6982    2.6982        0.0000    0.0000        3.2416    3.2416
 3      2.6982    2.6982       -1.9852   -1.9852       -0.0000    0.0000
 4     -1.9852   -1.9852       -2.6982   -2.6982      -10.6363  -10.6363
 5     -3.2416   -3.2416       22.9083   22.9083        2.6982    2.6982
 6    -12.2720  -12.2720        3.2416    3.2416        1.9852    1.9852
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0160    0.0000       -3.1159   -2.6469       -4.8307   -4.3222
 2      2.7380    2.6469        3.7383    3.5976       14.8355   14.1817
 3      4.1683    4.3222      -30.9084  -30.5444       -3.6763   -3.5976
 4     -3.4902   -3.5976       -0.2092    0.0000        4.0425    4.3222
 5     16.4704   16.3626       -4.2084   -4.3222       -2.3741   -2.6469
 6      3.6364    3.5976        2.4364    2.6469        0.0499    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0328    0.0000        7.1601    7.2473       -2.6887   -2.6481
 2     -6.9658   -7.2473      -13.1472  -12.9131        6.5342    6.3940
 3      3.4362    2.6481       14.6765   14.3681       11.6585   12.9131
 4     12.7667   12.9131        0.1330    0.0000        2.7047    2.6481
 5    -21.1106  -20.7621       -2.9475   -2.6481        8.0899    7.2473
 6    -12.9390  -12.9131       -7.1372   -7.2473       -0.0975    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      7.9729    7.9412       14.7060   14.0958        8.9719    9.0907
 2     26.3536   26.4978       23.5514   23.0120        9.0064    9.0907
 3     26.5000   26.4978       14.8368   14.0958       10.6401   10.5592
 4     -9.1060   -8.9162      -18.8252  -18.5566       20.8572   20.9456
 5      2.2288    1.4685       26.0625   25.6863       17.7288   18.5566
 6    -46.6918  -46.6319       -2.0289   -1.4685       10.5830    8.9162
 Full mass-weighted force constant matrix:
 Low frequencies ---   -4.3794    0.0006    0.0008    0.0011    2.6017    8.7131
 Low frequencies ---   54.4810   70.6690  171.4385
 Diagonal vibrational polarizability:
       17.2776292      27.3926327      20.6055847
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     54.4795                70.6665               171.4385
 Red. masses --      6.5147                 3.0470                 3.8911
 Frc consts  --      0.0114                 0.0090                 0.0674
 IR Inten    --      1.6994                 0.3316                 0.0549
 RamAct Fr= 1--      1.1130                 0.2050                 0.3643
  Dep-P Fr= 1--      0.7455                 0.7468                 0.5734
  Dep-U Fr= 1--      0.8542                 0.8551                 0.7289
 Alpha2 Fr= 1--      0.0001                 0.0000                 0.0012
 Beta2  Fr= 1--      0.1585                 0.0292                 0.0443
 AlphaG Fr= 1--      0.0002                -0.0001                -0.0019
 Gamma2 Fr= 1--      0.1654                 0.0242                 0.0514
 Delta2 Fr= 1--      0.2057                 0.0750                 0.0457
 Raman1 Fr= 1--       4.452                  0.820                  1.457
 ROA1   Fr= 1--      22.465                  4.727                  6.399
 CID1   Fr= 1--       5.046                  5.763                  4.391
 Raman2 Fr= 1--       1.901                  0.351                  0.531
 ROA2   Fr= 1--       2.324                 -0.019                  0.869
 CID2   Fr= 1--       1.222                 -0.054                  1.636
 Raman3 Fr= 1--       3.803                  0.701                  1.062
 ROA3   Fr= 1--      22.465                  4.727                  6.399
 CID3   Fr= 1--       5.907                  6.740                  6.024
 RC180  Fr= 1--       0.708                  0.710                  0.458
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.01   0.06    -0.07   0.05   0.23     0.26  -0.07   0.07
     2   6    -0.00   0.02   0.05     0.03   0.05   0.01     0.09  -0.05   0.02
     3   6     0.01  -0.09  -0.06     0.01   0.04   0.03     0.01  -0.13   0.07
     4   6     0.01  -0.04   0.01     0.02  -0.02  -0.03    -0.07   0.00   0.01
     5   8    -0.24   0.28  -0.12     0.04   0.07  -0.12    -0.13   0.10  -0.05
     6   6     0.02   0.06   0.15    -0.00  -0.08  -0.20     0.01   0.08  -0.11
     7   7    -0.04  -0.04  -0.24    -0.03   0.03   0.10     0.01  -0.12   0.07
     8   8     0.21  -0.24   0.15     0.01  -0.14  -0.01    -0.16   0.13  -0.06
     9   1     0.02  -0.20  -0.04     0.03   0.10   0.02    -0.00  -0.12   0.07
    10   1    -0.11   0.04   0.04     0.16   0.20  -0.02     0.15  -0.04   0.03
    11   1    -0.24   0.32  -0.08     0.04   0.02  -0.16    -0.23   0.28  -0.14
    12   1    -0.07  -0.14  -0.29    -0.02   0.05   0.11     0.01  -0.12   0.07
    13   1     0.01   0.07  -0.25    -0.05  -0.02   0.10    -0.00  -0.13   0.07
    14   1    -0.01   0.09   0.22     0.05   0.01  -0.20     0.11   0.12  -0.23
    15   1     0.11   0.07   0.17    -0.11  -0.28  -0.16    -0.10   0.14  -0.14
    16   1    -0.02   0.07   0.16     0.03  -0.08  -0.41    -0.07   0.09  -0.08
    17   1     0.00   0.00  -0.05    -0.02   0.17   0.41     0.24  -0.14  -0.02
    18   1     0.20  -0.01   0.07    -0.22  -0.10   0.27     0.42  -0.11   0.09
    19   1    -0.00   0.04   0.18    -0.03   0.07   0.19     0.26   0.04   0.19
                      4                      5                      6
                      A                      A                      A
 Frequencies --    219.4436               235.8345               252.0576
 Red. masses --      1.0871                 1.2515                 1.2267
 Frc consts  --      0.0308                 0.0410                 0.0459
 IR Inten    --      0.5629                 1.6516                31.6835
 RamAct Fr= 1--      0.1064                 0.0486                 0.3394
  Dep-P Fr= 1--      0.7171                 0.7156                 0.6841
  Dep-U Fr= 1--      0.8352                 0.8342                 0.8124
 Alpha2 Fr= 1--      0.0001                 0.0000                 0.0004
 Beta2  Fr= 1--      0.0148                 0.0068                 0.0460
 AlphaG Fr= 1--     -0.0003                -0.0006                 0.0015
 Gamma2 Fr= 1--      0.0193                 0.0335                -0.1110
 Delta2 Fr= 1--     -0.0047                 0.0154                -0.0773
 Raman1 Fr= 1--       0.426                  0.194                  1.358
 ROA1   Fr= 1--       1.699                  3.705                -13.133
 CID1   Fr= 1--       3.992                 19.055                 -9.673
 Raman2 Fr= 1--       0.178                  0.081                  0.552
 ROA2   Fr= 1--       0.501                  0.680                 -2.046
 CID2   Fr= 1--       2.817                  8.383                 -3.710
 Raman3 Fr= 1--       0.356                  0.162                  1.103
 ROA3   Fr= 1--       1.699                  3.705                -13.133
 CID3   Fr= 1--       4.780                 22.842                -11.907
 RC180  Fr= 1--       0.670                  0.668                  0.625
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01   0.03     0.01  -0.00   0.03    -0.00   0.01   0.00
     2   6    -0.00   0.01   0.01    -0.03   0.01  -0.05    -0.01   0.01  -0.01
     3   6    -0.00   0.01   0.01    -0.02   0.03  -0.06    -0.02  -0.00  -0.00
     4   6    -0.00  -0.00   0.01     0.00   0.01  -0.03    -0.02  -0.00   0.02
     5   8     0.03  -0.00  -0.01    -0.03  -0.03   0.01     0.01  -0.00  -0.01
     6   6    -0.01  -0.00  -0.02    -0.01  -0.01  -0.00    -0.00   0.02   0.01
     7   7     0.02   0.01  -0.03     0.01   0.00   0.06     0.08  -0.01  -0.06
     8   8    -0.02  -0.03   0.01     0.06   0.01  -0.01    -0.06  -0.03   0.01
     9   1    -0.01  -0.02   0.02    -0.03   0.09  -0.07    -0.05  -0.04  -0.00
    10   1     0.02   0.01   0.02    -0.08   0.04  -0.06    -0.02   0.01  -0.00
    11   1     0.03  -0.03  -0.02     0.00  -0.04   0.07     0.01  -0.03  -0.03
    12   1    -0.01  -0.00  -0.02    -0.08   0.06   0.20    -0.40  -0.03   0.41
    13   1     0.07   0.05  -0.03     0.13  -0.11   0.12     0.76  -0.03   0.15
    14   1     0.01  -0.42  -0.38    -0.04   0.07   0.10    -0.02   0.06   0.05
    15   1    -0.26   0.46  -0.19     0.07  -0.12   0.04     0.03  -0.02   0.03
    16   1     0.20  -0.04   0.45    -0.04  -0.01  -0.10    -0.02   0.02  -0.04
    17   1    -0.10   0.04  -0.12    -0.21   0.03  -0.39     0.05   0.01   0.09
    18   1     0.15  -0.02   0.04     0.54  -0.11   0.07    -0.10   0.02   0.00
    19   1    -0.11   0.01   0.18    -0.23   0.07   0.50     0.05   0.02  -0.08
                      7                      8                      9
                      A                      A                      A
 Frequencies --    274.4847               302.1049               357.1657
 Red. masses --      2.1703                 2.6574                 2.8159
 Frc consts  --      0.0963                 0.1429                 0.2116
 IR Inten    --      4.3383                 6.4600                 7.8051
 RamAct Fr= 1--      0.3211                 0.6357                 1.1604
  Dep-P Fr= 1--      0.3233                 0.5152                 0.1208
  Dep-U Fr= 1--      0.4886                 0.6800                 0.2156
 Alpha2 Fr= 1--      0.0031                 0.0029                 0.0193
 Beta2  Fr= 1--      0.0261                 0.0721                 0.0417
 AlphaG Fr= 1--      0.0021                -0.0064                 0.0014
 Gamma2 Fr= 1--     -0.0215                 0.2050                -0.1735
 Delta2 Fr= 1--     -0.0377                 0.0189                 0.0034
 Raman1 Fr= 1--       1.284                  2.543                  4.642
 ROA1   Fr= 1--      -3.266                 20.289                -16.550
 CID1   Fr= 1--      -2.542                  7.978                 -3.566
 Raman2 Fr= 1--       0.314                  0.865                  0.500
 ROA2   Fr= 1--      -0.213                  4.769                 -4.191
 CID2   Fr= 1--      -0.680                  5.515                 -8.379
 Raman3 Fr= 1--       0.628                  1.729                  1.001
 ROA3   Fr= 1--      -3.266                 20.289                -16.550
 CID3   Fr= 1--      -5.204                 11.732                -16.541
 RC180  Fr= 1--      -0.023                  0.360                 -0.569
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.07    -0.01  -0.07   0.05    -0.11  -0.07  -0.01
     2   6    -0.00   0.01  -0.05    -0.10  -0.05  -0.00    -0.00  -0.07   0.09
     3   6     0.01  -0.02  -0.10    -0.03   0.01  -0.03     0.05  -0.08   0.06
     4   6     0.02  -0.02  -0.10    -0.02   0.03  -0.03     0.10   0.00   0.02
     5   8    -0.11  -0.04   0.01     0.02  -0.02  -0.01     0.13   0.06  -0.03
     6   6     0.02   0.04   0.04    -0.19   0.15  -0.02    -0.12   0.09  -0.04
     7   7    -0.05  -0.05   0.10     0.23  -0.02   0.03    -0.13  -0.06  -0.03
     8   8     0.14   0.07  -0.06     0.04  -0.05   0.02     0.11   0.10  -0.00
     9   1     0.06   0.08  -0.11    -0.01   0.02  -0.03     0.11  -0.13   0.07
    10   1    -0.06   0.06  -0.06    -0.14  -0.04  -0.01     0.02  -0.12   0.10
    11   1    -0.09   0.04   0.12     0.08  -0.14   0.05     0.06   0.12  -0.16
    12   1    -0.19   0.00   0.29     0.57   0.17  -0.16    -0.44  -0.24   0.14
    13   1     0.04  -0.26   0.17    -0.00   0.03  -0.05     0.06  -0.10   0.04
    14   1    -0.01  -0.17  -0.08    -0.07   0.29  -0.06     0.06   0.29  -0.14
    15   1    -0.00   0.32  -0.04    -0.18   0.20  -0.04    -0.21   0.09  -0.06
    16   1     0.09   0.02   0.33    -0.40   0.17  -0.01    -0.35   0.12  -0.12
    17   1     0.14   0.04   0.41     0.06  -0.10   0.17    -0.20   0.00  -0.14
    18   1    -0.37  -0.08   0.09    -0.09  -0.12   0.07    -0.03  -0.00  -0.03
    19   1     0.15   0.03  -0.17     0.08   0.02  -0.00    -0.22  -0.19   0.06
                     10                     11                     12
                      A                      A                      A
 Frequencies --    378.0153               429.9850               522.2306
 Red. masses --      2.6320                 2.6335                 3.5705
 Frc consts  --      0.2216                 0.2869                 0.5737
 IR Inten    --      4.3133                 2.3900                15.7536
 RamAct Fr= 1--      0.9868                 0.6688                 3.4815
  Dep-P Fr= 1--      0.7251                 0.0563                 0.1369
  Dep-U Fr= 1--      0.8406                 0.1066                 0.2408
 Alpha2 Fr= 1--      0.0004                 0.0130                 0.0556
 Beta2  Fr= 1--      0.1383                 0.0119                 0.1397
 AlphaG Fr= 1--      0.0011                -0.0014                -0.0028
 Gamma2 Fr= 1--      0.0854                -0.0092                 0.0612
 Delta2 Fr= 1--      0.1547                 0.0242                 0.1413
 Raman1 Fr= 1--       3.947                  2.675                 13.926
 ROA1   Fr= 1--      13.151                 -0.103                 10.395
 CID1   Fr= 1--       3.332                 -0.039                  0.746
 Raman2 Fr= 1--       1.659                  0.143                  1.676
 ROA2   Fr= 1--       0.813                 -0.414                  0.339
 CID2   Fr= 1--       0.490                 -2.900                  0.202
 Raman3 Fr= 1--       3.318                  0.285                  3.353
 ROA3   Fr= 1--      13.151                 -0.103                 10.395
 CID3   Fr= 1--       3.963                 -0.363                  3.100
 RC180  Fr= 1--       0.681                 -0.787                 -0.518
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18  -0.10   0.02     0.04   0.12  -0.06    -0.01  -0.20   0.03
     2   6    -0.12  -0.04  -0.00    -0.04   0.08   0.22     0.09  -0.13   0.06
     3   6    -0.07   0.07  -0.03     0.04  -0.00   0.06     0.08   0.13   0.09
     4   6     0.00   0.08  -0.01     0.01  -0.04  -0.08     0.01   0.02  -0.09
     5   8     0.09   0.05  -0.02    -0.10  -0.07  -0.00    -0.13  -0.06   0.04
     6   6    -0.11  -0.14   0.02    -0.10  -0.08  -0.03     0.04   0.04  -0.02
     7   7    -0.09   0.09  -0.03     0.05   0.00   0.01    -0.03   0.25  -0.05
     8   8     0.05   0.03   0.03     0.08   0.00  -0.06    -0.01  -0.07  -0.08
     9   1    -0.06   0.08  -0.03     0.25  -0.07   0.09     0.20   0.18   0.09
    10   1    -0.16  -0.05  -0.00    -0.02   0.07   0.22     0.17  -0.24   0.09
    11   1     0.15  -0.12  -0.03    -0.09   0.03   0.12    -0.03   0.00   0.34
    12   1    -0.22   0.03   0.06     0.02  -0.00   0.04    -0.25   0.03  -0.01
    13   1    -0.00   0.06   0.01     0.13   0.03   0.02     0.11   0.36  -0.03
    14   1    -0.16  -0.25   0.00    -0.01  -0.11  -0.18     0.19   0.21  -0.09
    15   1    -0.16  -0.14   0.02    -0.42  -0.25  -0.02     0.02   0.12  -0.04
    16   1     0.03  -0.15   0.04     0.05  -0.08  -0.23    -0.19   0.06  -0.01
    17   1     0.36  -0.38   0.16     0.05  -0.09  -0.22    -0.04  -0.11   0.04
    18   1     0.16  -0.12   0.03     0.12   0.45  -0.16    -0.02  -0.26   0.04
    19   1     0.42   0.19  -0.09     0.07   0.04  -0.19    -0.05  -0.23   0.07
                     13                     14                     15
                      A                      A                      A
 Frequencies --    622.2897               663.4607               762.4376
 Red. masses --      1.2548                 3.5789                 3.4654
 Frc consts  --      0.2863                 0.9282                 1.1869
 IR Inten    --     82.6469                19.5534                36.7627
 RamAct Fr= 1--      0.4424                 5.6263                 4.0880
  Dep-P Fr= 1--      0.4120                 0.1233                 0.1642
  Dep-U Fr= 1--      0.5835                 0.2195                 0.2821
 Alpha2 Fr= 1--      0.0031                 0.0930                 0.0609
 Beta2  Fr= 1--      0.0430                 0.2059                 0.1922
 AlphaG Fr= 1--     -0.0195                 0.0056                 0.0502
 Gamma2 Fr= 1--     -0.1773                -0.8874                -0.1084
 Delta2 Fr= 1--     -0.1264                -0.3321                 0.5375
 Raman1 Fr= 1--       1.770                 22.505                 16.352
 ROA1   Fr= 1--     -21.069                -95.820                  6.792
 CID1   Fr= 1--     -11.906                 -4.258                  0.415
 Raman2 Fr= 1--       0.516                  2.470                  2.307
 ROA2   Fr= 1--      -3.245                -18.642                 -6.902
 CID2   Fr= 1--      -6.285                 -7.546                 -2.993
 Raman3 Fr= 1--       1.033                  4.941                  4.613
 ROA3   Fr= 1--     -21.069                -95.820                  6.792
 CID3   Fr= 1--     -20.403                -19.394                  1.472
 RC180  Fr= 1--       0.167                 -0.561                 -0.436
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.00   0.03  -0.00     0.01  -0.07   0.03
     2   6    -0.03   0.01  -0.04    -0.02   0.01  -0.00     0.05  -0.02   0.14
     3   6     0.02   0.02  -0.01     0.13  -0.02  -0.13    -0.05   0.01  -0.14
     4   6     0.06  -0.06   0.03     0.15   0.09  -0.03    -0.19   0.27  -0.12
     5   8     0.03  -0.04   0.04     0.03   0.14   0.20     0.07  -0.07   0.04
     6   6    -0.04  -0.01   0.01    -0.07  -0.01   0.01     0.11   0.03  -0.01
     7   7     0.01   0.04   0.00    -0.01  -0.06   0.01    -0.02  -0.04  -0.01
     8   8    -0.01  -0.02  -0.02    -0.14  -0.14  -0.12     0.01  -0.07   0.09
     9   1    -0.02   0.06  -0.02     0.13  -0.05  -0.13     0.07  -0.05  -0.12
    10   1    -0.05   0.00  -0.04    -0.13   0.07  -0.03    -0.04   0.08   0.10
    11   1    -0.44   0.80  -0.32     0.22   0.15   0.66    -0.26   0.39  -0.33
    12   1     0.02   0.04  -0.01    -0.14  -0.12   0.08    -0.03   0.09   0.11
    13   1     0.02   0.06  -0.00    -0.22  -0.34   0.01    -0.10  -0.30   0.02
    14   1    -0.06  -0.02   0.03    -0.03  -0.01  -0.04     0.25   0.07  -0.17
    15   1    -0.02  -0.00   0.01    -0.14  -0.03   0.01    -0.09  -0.01  -0.03
    16   1    -0.03  -0.01   0.02    -0.07  -0.01  -0.01     0.09   0.04  -0.10
    17   1     0.03  -0.03   0.03     0.02  -0.01  -0.01    -0.05  -0.07  -0.11
    18   1     0.01  -0.06   0.02     0.01   0.06  -0.01    -0.03   0.20  -0.06
    19   1     0.04   0.08   0.02     0.03   0.05  -0.02    -0.04  -0.30  -0.12
                     16                     17                     18
                      A                      A                      A
 Frequencies --    832.6382               856.8530               912.1157
 Red. masses --      2.6529                 1.9549                 2.0885
 Frc consts  --      1.0837                 0.8456                 1.0237
 IR Inten    --     66.2397                56.0529                34.1272
 RamAct Fr= 1--      6.3279                 3.7886                 1.8529
  Dep-P Fr= 1--      0.0686                 0.1813                 0.6246
  Dep-U Fr= 1--      0.1283                 0.3070                 0.7689
 Alpha2 Fr= 1--      0.1196                 0.0540                 0.0042
 Beta2  Fr= 1--      0.1353                 0.1938                 0.2375
 AlphaG Fr= 1--      0.0210                -0.0295                 0.0147
 Gamma2 Fr= 1--     -0.4958                 0.5624                 0.0942
 Delta2 Fr= 1--     -0.1043                 0.3064                -0.1749
 Raman1 Fr= 1--      25.312                 15.155                  7.412
 ROA1   Fr= 1--     -50.933                 63.793                  3.449
 CID1   Fr= 1--      -2.012                  4.209                  0.465
 Raman2 Fr= 1--       1.624                  2.326                  2.850
 ROA2   Fr= 1--     -11.064                 11.046                  3.660
 CID2   Fr= 1--      -6.813                  4.749                  1.284
 Raman3 Fr= 1--       3.248                  4.652                  5.699
 ROA3   Fr= 1--     -50.933                 63.793                  3.449
 CID3   Fr= 1--     -15.681                 13.712                  0.605
 RC180  Fr= 1--      -0.743                 -0.386                  0.538
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.05  -0.02    -0.02  -0.11   0.03    -0.07  -0.11  -0.00
     2   6    -0.02  -0.01  -0.05    -0.02   0.05   0.08    -0.14   0.10   0.02
     3   6    -0.11  -0.00   0.20    -0.11   0.05  -0.07    -0.04  -0.05   0.09
     4   6    -0.01   0.14  -0.13     0.08  -0.10   0.04     0.01  -0.00  -0.02
     5   8     0.03   0.00   0.06     0.01   0.05   0.02     0.01   0.01   0.01
     6   6    -0.00   0.00  -0.03     0.08   0.04   0.00     0.10   0.11  -0.06
     7   7    -0.08  -0.14  -0.00    -0.08  -0.05   0.00     0.09   0.03   0.00
     8   8     0.07  -0.05  -0.08    -0.01   0.02  -0.05     0.02  -0.01  -0.03
     9   1    -0.02   0.02   0.20    -0.18   0.08  -0.08    -0.02  -0.13   0.10
    10   1     0.20  -0.13   0.00    -0.16   0.14   0.04    -0.10   0.09   0.02
    11   1     0.01   0.26   0.22     0.06   0.01   0.10     0.02   0.05   0.08
    12   1     0.27   0.02  -0.18     0.42   0.45  -0.05    -0.28  -0.32   0.05
    13   1     0.43   0.41   0.01     0.38   0.16   0.07    -0.32  -0.12  -0.06
    14   1    -0.18  -0.07   0.16     0.19   0.03  -0.14    -0.13  -0.14   0.06
    15   1     0.25   0.03  -0.00    -0.13  -0.04  -0.01     0.15  -0.09   0.00
    16   1     0.06  -0.01   0.09     0.15   0.04  -0.13     0.51   0.07  -0.14
    17   1     0.02   0.10   0.06    -0.02  -0.25  -0.09     0.02  -0.40  -0.03
    18   1     0.01  -0.11   0.03     0.01   0.11  -0.04     0.07  -0.08  -0.01
    19   1     0.01   0.15   0.07    -0.01  -0.21  -0.09     0.07   0.10  -0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    938.6335               959.8880               988.0867
 Red. masses --      1.2349                 1.6735                 1.9873
 Frc consts  --      0.6410                 0.9085                 1.1432
 IR Inten    --      1.7068                15.9182                23.3525
 RamAct Fr= 1--      0.5034                 4.3293                 2.6421
  Dep-P Fr= 1--      0.3617                 0.7005                 0.4833
  Dep-U Fr= 1--      0.5312                 0.8239                 0.6516
 Alpha2 Fr= 1--      0.0043                 0.0037                 0.0141
 Beta2  Fr= 1--      0.0446                 0.5945                 0.2869
 AlphaG Fr= 1--     -0.0155                -0.0150                -0.0288
 Gamma2 Fr= 1--      0.3103                 0.0583                -0.0135
 Delta2 Fr= 1--      0.3106                 0.1871                -0.1339
 Raman1 Fr= 1--       2.014                 17.317                 10.568
 ROA1   Fr= 1--      39.729                 11.582                 -5.577
 CID1   Fr= 1--      19.729                  0.669                 -0.528
 Raman2 Fr= 1--       0.535                  7.134                  3.443
 ROA2   Fr= 1--       4.962                 -0.098                  0.748
 CID2   Fr= 1--       9.278                 -0.014                  0.217
 Raman3 Fr= 1--       1.070                 14.267                  6.887
 ROA3   Fr= 1--      39.729                 11.582                 -5.577
 CID3   Fr= 1--      37.139                  0.812                 -0.810
 RC180  Fr= 1--       0.062                  0.648                  0.303
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02   0.07    -0.10   0.03  -0.01     0.01  -0.11   0.03
     2   6     0.00  -0.03   0.00    -0.08  -0.01   0.00     0.02   0.11  -0.03
     3   6    -0.06  -0.02   0.00     0.13   0.05  -0.00     0.17   0.05  -0.02
     4   6     0.02  -0.01  -0.00    -0.02   0.02   0.02    -0.02   0.03   0.02
     5   8     0.01   0.01   0.01    -0.02  -0.02  -0.02    -0.02  -0.03  -0.02
     6   6    -0.00  -0.06  -0.05     0.09  -0.03  -0.02    -0.11   0.04  -0.04
     7   7     0.02   0.04  -0.00    -0.04  -0.06  -0.00    -0.05  -0.06   0.00
     8   8     0.01  -0.00  -0.02    -0.02   0.01   0.04    -0.03   0.01   0.05
     9   1    -0.12  -0.04  -0.00     0.26   0.07   0.00     0.33   0.09  -0.01
    10   1     0.25   0.30  -0.06    -0.05  -0.04   0.01     0.21   0.29  -0.06
    11   1     0.01   0.03   0.04    -0.02  -0.07  -0.08    -0.03  -0.08  -0.08
    12   1    -0.06  -0.01   0.04     0.09  -0.00  -0.07     0.13   0.03  -0.08
    13   1    -0.07  -0.03  -0.01     0.14   0.06   0.02     0.19   0.08   0.03
    14   1    -0.05   0.11   0.15     0.26   0.18  -0.10    -0.48  -0.20   0.27
    15   1     0.38   0.23  -0.08     0.07   0.16  -0.08     0.21  -0.05   0.04
    16   1    -0.31  -0.04   0.26    -0.22   0.00   0.04     0.23   0.00   0.09
    17   1    -0.02  -0.28  -0.18     0.11  -0.47   0.03    -0.06  -0.11  -0.11
    18   1     0.09   0.47  -0.07     0.20  -0.03   0.02    -0.03   0.09  -0.04
    19   1     0.06  -0.10  -0.18     0.20   0.55   0.01    -0.03  -0.30  -0.09
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1072.3482              1114.8054              1135.3744
 Red. masses --      1.2662                 2.5390                 2.4487
 Frc consts  --      0.8579                 1.8591                 1.8598
 IR Inten    --      7.1042                16.6552               220.9526
 RamAct Fr= 1--      2.4011                 2.4843                 1.3116
  Dep-P Fr= 1--      0.1816                 0.4342                 0.7023
  Dep-U Fr= 1--      0.3074                 0.6055                 0.8251
 Alpha2 Fr= 1--      0.0342                 0.0162                 0.0011
 Beta2  Fr= 1--      0.1230                 0.2507                 0.1804
 AlphaG Fr= 1--      0.0215                 0.0081                -0.0056
 Gamma2 Fr= 1--     -0.2812                -0.9053                 0.3948
 Delta2 Fr= 1--     -0.0035                -1.0012                -0.1067
 Raman1 Fr= 1--       9.604                  9.937                  5.246
 ROA1   Fr= 1--     -27.111               -118.947                 34.491
 CID1   Fr= 1--      -2.823                -11.970                  6.574
 Raman2 Fr= 1--       1.476                  3.009                  2.165
 ROA2   Fr= 1--      -6.721                -13.717                 10.330
 CID2   Fr= 1--      -4.554                 -4.559                  4.772
 Raman3 Fr= 1--       2.952                  6.017                  4.329
 ROA3   Fr= 1--     -27.111               -118.947                 34.491
 CID3   Fr= 1--      -9.184                -19.768                  7.967
 RC180  Fr= 1--      -0.385                  0.211                  0.650
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01  -0.05    -0.03  -0.06  -0.06     0.03  -0.00  -0.01
     2   6     0.01   0.01   0.07     0.11   0.12   0.05    -0.03   0.01   0.03
     3   6    -0.03  -0.05  -0.04    -0.09   0.23   0.03    -0.03   0.10  -0.01
     4   6    -0.01  -0.03  -0.00     0.05   0.00   0.02    -0.14  -0.17  -0.07
     5   8     0.01   0.02   0.02    -0.02  -0.03  -0.05     0.04   0.11   0.16
     6   6    -0.02   0.01  -0.05    -0.04  -0.06   0.04     0.01  -0.02  -0.03
     7   7    -0.02   0.06  -0.01     0.05  -0.13  -0.06     0.03  -0.05  -0.01
     8   8    -0.00   0.00  -0.00     0.00   0.01  -0.00     0.03  -0.00  -0.05
     9   1     0.24  -0.43   0.05    -0.22   0.06   0.05     0.43   0.37  -0.01
    10   1     0.29  -0.20   0.14     0.45   0.04   0.10     0.07  -0.07   0.06
    11   1     0.00  -0.03  -0.05     0.00   0.12   0.14    -0.09  -0.31  -0.54
    12   1     0.16   0.48   0.15    -0.13  -0.13   0.11    -0.11  -0.23  -0.04
    13   1     0.01  -0.26   0.06    -0.27  -0.48  -0.07    -0.04   0.04  -0.05
    14   1    -0.17  -0.04   0.14     0.05   0.10   0.02     0.01   0.05   0.03
    15   1     0.22   0.02  -0.02    -0.07   0.05   0.00     0.13   0.07  -0.03
    16   1     0.05  -0.01   0.09    -0.21  -0.04   0.08    -0.05  -0.01   0.06
    17   1     0.05  -0.00   0.10     0.06  -0.11   0.09    -0.00   0.12   0.03
    18   1     0.04  -0.23   0.03     0.05  -0.31   0.02    -0.05  -0.05   0.00
    19   1     0.01   0.21   0.10     0.01   0.12   0.07    -0.06  -0.11   0.04
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1152.5721              1196.8882              1248.7996
 Red. masses --      2.5599                 1.7459                 1.7352
 Frc consts  --      2.0036                 1.4736                 1.5944
 IR Inten    --     25.7572                 7.1083                 6.2207
 RamAct Fr= 1--      5.4285                 1.3818                 2.3784
  Dep-P Fr= 1--      0.5980                 0.5863                 0.1174
  Dep-U Fr= 1--      0.7484                 0.7392                 0.2101
 Alpha2 Fr= 1--      0.0153                 0.0042                 0.0399
 Beta2  Fr= 1--      0.6771                 0.1702                 0.0833
 AlphaG Fr= 1--     -0.0222                -0.0046                 0.0232
 Gamma2 Fr= 1--      1.5190                 0.2139                 0.2646
 Delta2 Fr= 1--      0.9373                 0.1082                 0.0973
 Raman1 Fr= 1--      21.714                  5.527                  9.513
 ROA1   Fr= 1--     175.817                 24.001                 28.513
 CID1   Fr= 1--       8.097                  4.342                  2.997
 Raman2 Fr= 1--       8.126                  2.043                  0.999
 ROA2   Fr= 1--      28.958                  4.269                  5.572
 CID2   Fr= 1--       3.564                  2.090                  5.576
 Raman3 Fr= 1--      16.251                  4.086                  1.998
 ROA3   Fr= 1--     175.817                 24.001                 28.513
 CID3   Fr= 1--      10.819                  5.874                 14.267
 RC180  Fr= 1--       0.497                  0.478                 -0.580
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.08  -0.04    -0.09   0.04   0.06    -0.04   0.00  -0.08
     2   6     0.12   0.18  -0.10     0.13  -0.12  -0.04     0.08   0.00   0.15
     3   6     0.01  -0.16   0.05    -0.02   0.02  -0.02    -0.03  -0.09  -0.11
     4   6    -0.09   0.00  -0.06    -0.02  -0.02  -0.01     0.01   0.01   0.01
     5   8     0.02   0.03   0.06     0.00   0.02   0.03     0.00  -0.00  -0.01
     6   6    -0.04  -0.06   0.11    -0.05   0.10   0.05    -0.03  -0.00  -0.06
     7   7    -0.01   0.06   0.03     0.00  -0.00  -0.01     0.01   0.01   0.05
     8   8     0.03  -0.01  -0.03     0.01  -0.00  -0.02    -0.01   0.00   0.01
     9   1    -0.09  -0.17   0.03    -0.17   0.17  -0.07    -0.23   0.43  -0.22
    10   1     0.14   0.49  -0.18     0.30  -0.25   0.00    -0.01   0.17   0.10
    11   1    -0.01  -0.12  -0.17    -0.03  -0.09  -0.14     0.02   0.04   0.07
    12   1     0.05   0.09  -0.00    -0.01   0.00   0.00    -0.09  -0.32  -0.13
    13   1     0.08   0.16   0.03    -0.02  -0.03  -0.01     0.08   0.45  -0.02
    14   1     0.21   0.08  -0.13    -0.18  -0.23  -0.02    -0.15  -0.00   0.12
    15   1    -0.40   0.01   0.04    -0.21  -0.27   0.13     0.18   0.01  -0.02
    16   1    -0.29  -0.03  -0.06     0.33   0.06  -0.14     0.03  -0.01   0.14
    17   1     0.03  -0.26   0.01     0.02  -0.34  -0.04     0.09  -0.02   0.17
    18   1     0.10  -0.19  -0.01     0.22   0.26  -0.01     0.06  -0.27   0.01
    19   1     0.06   0.13  -0.03     0.15   0.26  -0.12    -0.01   0.23   0.11
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1284.0916              1346.2876              1363.1396
 Red. masses --      1.3605                 1.5217                 1.4860
 Frc consts  --      1.3217                 1.6250                 1.6269
 IR Inten    --      2.1901                12.2709                10.3289
 RamAct Fr= 1--      3.9887                 3.0608                 1.9940
  Dep-P Fr= 1--      0.6538                 0.7037                 0.7261
  Dep-U Fr= 1--      0.7906                 0.8261                 0.8413
 Alpha2 Fr= 1--      0.0069                 0.0025                 0.0008
 Beta2  Fr= 1--      0.5256                 0.4214                 0.2796
 AlphaG Fr= 1--      0.0083                 0.0136                -0.0023
 Gamma2 Fr= 1--     -0.6931                -0.2529                -0.5925
 Delta2 Fr= 1--     -0.6731                -0.2306                -0.3870
 Raman1 Fr= 1--      15.955                 12.243                  7.976
 ROA1   Fr= 1--     -88.078                -31.660                -69.261
 CID1   Fr= 1--      -5.520                 -2.586                 -8.683
 Raman2 Fr= 1--       6.307                  5.057                  3.355
 ROA2   Fr= 1--     -11.250                 -4.225                -11.123
 CID2   Fr= 1--      -1.784                 -0.836                 -3.315
 Raman3 Fr= 1--      12.614                 10.114                  6.711
 ROA3   Fr= 1--     -88.078                -31.660                -69.261
 CID3   Fr= 1--      -6.982                 -3.130                -10.321
 RC180  Fr= 1--       0.581                  0.652                  0.683
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.03   0.00  -0.02     0.01   0.00  -0.06
     2   6     0.01  -0.00  -0.04    -0.11  -0.05  -0.00    -0.03  -0.13   0.04
     3   6    -0.08  -0.03  -0.04    -0.04   0.01  -0.06     0.05   0.02   0.07
     4   6    -0.05  -0.06  -0.02     0.10   0.06   0.06    -0.06  -0.05  -0.03
     5   8     0.04   0.00  -0.05    -0.04  -0.01   0.01     0.02   0.01  -0.00
     6   6     0.00   0.01   0.04     0.02   0.02   0.06     0.00   0.04   0.01
     7   7     0.01   0.00   0.01     0.00  -0.00   0.04    -0.01   0.00  -0.05
     8   8    -0.02   0.03   0.06    -0.01  -0.01  -0.02     0.01   0.01   0.01
     9   1     0.67   0.14   0.02     0.17  -0.19  -0.00    -0.12   0.16   0.03
    10   1     0.22   0.00  -0.03     0.70   0.30  -0.03     0.01   0.78  -0.20
    11   1     0.13   0.34   0.52    -0.08  -0.18  -0.29     0.04   0.10   0.15
    12   1    -0.04  -0.08  -0.01    -0.04  -0.18  -0.07     0.04   0.22   0.09
    13   1    -0.00   0.11  -0.02     0.04   0.21   0.00    -0.04  -0.24   0.00
    14   1     0.06  -0.02  -0.07     0.14  -0.02  -0.13     0.00  -0.07  -0.07
    15   1    -0.10  -0.03   0.03    -0.10  -0.03   0.05     0.02  -0.10   0.05
    16   1    -0.00   0.01  -0.07     0.07   0.03  -0.14     0.10   0.03  -0.02
    17   1    -0.01  -0.05  -0.03    -0.01   0.10  -0.01     0.05   0.15   0.13
    18   1     0.02   0.02   0.00    -0.10  -0.05  -0.01    -0.00  -0.05  -0.04
    19   1     0.01  -0.02  -0.03    -0.03   0.01   0.07    -0.03   0.13   0.12
                     31                     32                     33
                      A                      A                      A
 Frequencies --   1374.2619              1402.1854              1414.7888
 Red. masses --      1.4606                 1.2364                 1.4220
 Frc consts  --      1.6252                 1.4323                 1.6770
 IR Inten    --     13.6021                 4.9096                10.0861
 RamAct Fr= 1--      8.9269                 0.0357                 2.3716
  Dep-P Fr= 1--      0.6986                 0.1526                 0.7460
  Dep-U Fr= 1--      0.8225                 0.2648                 0.8545
 Alpha2 Fr= 1--      0.0080                 0.0005                 0.0002
 Beta2  Fr= 1--      1.2238                 0.0016                 0.3378
 AlphaG Fr= 1--     -0.0096                -0.0029                -0.0004
 Gamma2 Fr= 1--      1.7717                 0.0124                -0.3850
 Delta2 Fr= 1--      0.7937                 0.0167                 0.1071
 Raman1 Fr= 1--      35.708                  0.143                  9.486
 ROA1   Fr= 1--     195.476                  1.727                -33.533
 CID1   Fr= 1--       5.474                 12.090                 -3.535
 Raman2 Fr= 1--      14.686                  0.019                  4.053
 ROA2   Fr= 1--      36.170                  0.165                -10.098
 CID2   Fr= 1--       2.463                  8.726                 -2.491
 Raman3 Fr= 1--      29.371                  0.038                  8.106
 ROA3   Fr= 1--     195.476                  1.727                -33.533
 CID3   Fr= 1--       6.655                 45.659                 -4.137
 RC180  Fr= 1--       0.645                 -0.470                  0.709
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.01   0.01    -0.01  -0.06  -0.00     0.00  -0.06  -0.00
     2   6    -0.11   0.05   0.01     0.02   0.01  -0.01    -0.01   0.03  -0.01
     3   6     0.10  -0.05  -0.01     0.00   0.01  -0.01    -0.05  -0.10   0.05
     4   6    -0.08  -0.04  -0.03    -0.01  -0.01  -0.01     0.08   0.06   0.04
     5   8     0.03   0.01  -0.01     0.00   0.00  -0.00    -0.03  -0.02  -0.00
     6   6     0.02  -0.01   0.02    -0.11  -0.04   0.04     0.02  -0.01  -0.00
     7   7    -0.01   0.01  -0.01     0.00   0.00   0.01     0.00   0.00  -0.06
     8   8     0.01   0.01   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.01
     9   1    -0.52   0.27  -0.14    -0.03  -0.11   0.01     0.26   0.70  -0.03
    10   1     0.59  -0.32   0.16    -0.03  -0.04   0.00     0.01  -0.07   0.02
    11   1     0.06   0.13   0.21     0.01   0.02   0.04    -0.05  -0.12  -0.16
    12   1     0.05   0.06  -0.02    -0.00  -0.04  -0.02     0.03   0.26   0.13
    13   1     0.03  -0.07   0.02     0.01   0.04   0.00    -0.08  -0.23  -0.03
    14   1     0.05   0.04   0.01     0.32   0.29  -0.26    -0.01   0.00   0.04
    15   1    -0.07   0.07  -0.02     0.42   0.22   0.02    -0.05   0.02  -0.02
    16   1    -0.01   0.00  -0.07     0.49  -0.08  -0.16    -0.06  -0.00   0.00
    17   1    -0.03   0.04  -0.05    -0.07   0.23   0.08    -0.08   0.21   0.03
    18   1    -0.12   0.06  -0.01     0.06   0.26  -0.09    -0.04   0.25  -0.09
    19   1    -0.03  -0.05   0.05     0.11   0.21   0.05     0.09   0.22   0.11
                     34                     35                     36
                      A                      A                      A
 Frequencies --   1428.4246              1488.2400              1492.1368
 Red. masses --      1.2476                 1.0515                 1.0453
 Frc consts  --      1.4998                 1.3721                 1.3713
 IR Inten    --      6.4312                 4.1386                 1.9502
 RamAct Fr= 1--      0.5399                 0.8683                 6.7121
  Dep-P Fr= 1--      0.7500                 0.7068                 0.7486
  Dep-U Fr= 1--      0.8571                 0.8282                 0.8562
 Alpha2 Fr= 1--      0.0000                 0.0007                 0.0002
 Beta2  Fr= 1--      0.0771                 0.1199                 0.9578
 AlphaG Fr= 1--      0.0000                -0.0047                 0.0016
 Gamma2 Fr= 1--     -0.0604                 0.2287                -0.6254
 Delta2 Fr= 1--      0.0359                 0.1205                 0.5208
 Raman1 Fr= 1--       2.160                  3.473                 26.848
 ROA1   Fr= 1--      -4.647                 25.813                -43.376
 CID1   Fr= 1--      -2.152                  7.432                 -1.616
 Raman2 Fr= 1--       0.926                  1.438                 11.494
 ROA2   Fr= 1--      -1.737                  4.525                -19.177
 CID2   Fr= 1--      -1.877                  3.146                 -1.668
 Raman3 Fr= 1--       1.851                  2.877                 22.988
 ROA3   Fr= 1--      -4.647                 25.813                -43.376
 CID3   Fr= 1--      -2.511                  8.973                 -1.887
 RC180  Fr= 1--       0.714                  0.656                  0.712
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.11  -0.01    -0.04   0.01  -0.00     0.02  -0.00   0.02
     2   6     0.00   0.00   0.00    -0.02  -0.02  -0.00     0.01  -0.02  -0.00
     3   6     0.00   0.04  -0.03     0.00  -0.00   0.00    -0.00   0.00  -0.00
     4   6    -0.02  -0.03  -0.01     0.01   0.00   0.00    -0.01  -0.01  -0.00
     5   8     0.01   0.01  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     6   6     0.06   0.02  -0.02     0.02  -0.03   0.00    -0.00  -0.02  -0.04
     7   7     0.00  -0.00   0.03    -0.00   0.00  -0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     9   1    -0.05  -0.31   0.01     0.01   0.02  -0.00     0.01  -0.03   0.00
    10   1    -0.01  -0.02   0.01     0.04   0.04  -0.01     0.01   0.07  -0.03
    11   1     0.01   0.04   0.06    -0.00  -0.01  -0.01     0.00   0.00   0.01
    12   1    -0.02  -0.14  -0.06     0.01   0.01   0.00    -0.00  -0.00   0.00
    13   1     0.03   0.12   0.01    -0.00  -0.02   0.00    -0.00   0.01  -0.00
    14   1    -0.18  -0.15   0.17    -0.12   0.21   0.36     0.02   0.44   0.29
    15   1    -0.24  -0.09  -0.02    -0.30   0.37  -0.16    -0.35  -0.05  -0.05
    16   1    -0.26   0.04   0.08     0.20  -0.03  -0.20     0.32  -0.06   0.32
    17   1    -0.11   0.41   0.15     0.06   0.17   0.29    -0.19   0.01  -0.39
    18   1     0.05   0.45  -0.17     0.49  -0.04   0.01    -0.30  -0.14   0.05
    19   1     0.16   0.36   0.15     0.01  -0.21  -0.26     0.18   0.21  -0.05
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1506.6469              1515.7285              1664.2101
 Red. masses --      1.0499                 1.0494                 1.0899
 Frc consts  --      1.4041                 1.4204                 1.7785
 IR Inten    --      3.4507                15.7266                33.1112
 RamAct Fr= 1--      6.3072                 0.4336                 2.2966
  Dep-P Fr= 1--      0.7491                 0.7465                 0.5957
  Dep-U Fr= 1--      0.8565                 0.8548                 0.7466
 Alpha2 Fr= 1--      0.0001                 0.0000                 0.0066
 Beta2  Fr= 1--      0.9004                 0.0618                 0.2858
 AlphaG Fr= 1--     -0.0004                -0.0001                -0.0045
 Gamma2 Fr= 1--     -0.1930                 0.7388                -0.2771
 Delta2 Fr= 1--     -0.2505                 0.2967                -0.0692
 Raman1 Fr= 1--      25.229                  1.734                  9.186
 ROA1   Fr= 1--     -26.548                 80.417                -28.819
 CID1   Fr= 1--      -1.052                 46.367                 -3.137
 Raman2 Fr= 1--      10.805                  0.741                  3.429
 ROA2   Fr= 1--      -2.628                 15.357                 -6.098
 CID2   Fr= 1--      -0.243                 20.717                 -1.778
 Raman3 Fr= 1--      21.610                  1.483                  6.859
 ROA3   Fr= 1--     -26.548                 80.417                -28.819
 CID3   Fr= 1--      -1.229                 54.241                 -4.202
 RC180  Fr= 1--       0.713                  0.710                  0.493
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.01  -0.03    -0.01   0.00  -0.02     0.00  -0.00   0.00
     2   6     0.03  -0.01  -0.01    -0.02   0.01  -0.03    -0.01   0.00  -0.00
     3   6    -0.01   0.01  -0.00     0.00  -0.01   0.00     0.03   0.00  -0.01
     4   6    -0.00   0.00  -0.00     0.00   0.01   0.00    -0.00  -0.00  -0.00
     5   8     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     6   6     0.00  -0.02   0.01    -0.01   0.01  -0.03     0.00   0.00   0.00
     7   7    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.02  -0.07  -0.02
     8   8     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     9   1     0.03  -0.04   0.01     0.02  -0.00   0.00    -0.03  -0.05  -0.01
    10   1    -0.05  -0.01  -0.02     0.06  -0.06  -0.01     0.02  -0.02  -0.00
    11   1    -0.00   0.00  -0.00    -0.00  -0.00  -0.01     0.00   0.00   0.00
    12   1    -0.00  -0.01  -0.00     0.00   0.00  -0.00    -0.18   0.38   0.54
    13   1    -0.00   0.01  -0.00     0.01  -0.00   0.00    -0.37   0.58  -0.23
    14   1    -0.11   0.06   0.21     0.18   0.28  -0.05     0.00   0.00  -0.00
    15   1    -0.14   0.31  -0.11    -0.10  -0.40   0.09    -0.00  -0.00   0.00
    16   1     0.11  -0.01  -0.24     0.13  -0.03   0.53    -0.00   0.00  -0.00
    17   1     0.21  -0.36   0.10     0.22  -0.09   0.37     0.00   0.00   0.00
    18   1    -0.35   0.25  -0.09     0.19   0.20  -0.08     0.00   0.01  -0.00
    19   1    -0.30   0.02   0.51    -0.23  -0.20   0.16    -0.01  -0.01  -0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1803.6597              3010.2248              3026.8372
 Red. masses --      9.5263                 1.0815                 1.0403
 Frc consts  --     18.2593                 5.7739                 5.6153
 IR Inten    --    260.4508                 4.4177                23.9904
 RamAct Fr= 1--     13.5581               150.8435                27.1050
  Dep-P Fr= 1--      0.1116                 0.1799                 0.0525
  Dep-U Fr= 1--      0.2008                 0.3049                 0.0997
 Alpha2 Fr= 1--      0.2307                 2.1595                 0.5323
 Beta2  Fr= 1--      0.4538                 7.6665                 0.4504
 AlphaG Fr= 1--     -0.0575                 0.0755                 0.0143
 Gamma2 Fr= 1--      0.2066                -3.0143                -0.2833
 Delta2 Fr= 1--     -0.0352                -3.2920                -0.6057
 Raman1 Fr= 1--      54.232                603.374                108.420
 ROA1   Fr= 1--      18.705               -394.713                -46.582
 CID1   Fr= 1--       0.345                 -0.654                 -0.430
 Raman2 Fr= 1--       5.445                 91.998                  5.404
 ROA2   Fr= 1--       5.239                -46.007                 -1.954
 CID2   Fr= 1--       0.962                 -0.500                 -0.362
 Raman3 Fr= 1--      10.891                183.997                 10.809
 ROA3   Fr= 1--      18.705               -394.713                -46.582
 CID3   Fr= 1--       1.717                 -2.145                 -4.310
 RC180  Fr= 1--      -0.598                 -0.390                 -0.801
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.00   0.00   0.01     0.00   0.02   0.01
     2   6     0.01  -0.01   0.00     0.01  -0.02  -0.08     0.00  -0.00  -0.01
     3   6     0.03   0.01  -0.04    -0.00   0.00   0.01    -0.00   0.00   0.00
     4   6    -0.37   0.10   0.59     0.00   0.00  -0.00     0.00   0.00   0.00
     5   8     0.03  -0.01  -0.05    -0.00  -0.00   0.00     0.00  -0.00   0.00
     6   6    -0.00   0.00  -0.01    -0.00   0.00   0.02     0.04  -0.01  -0.03
     7   7    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
     8   8     0.21  -0.08  -0.38    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     9   1     0.24   0.09  -0.01     0.02  -0.02  -0.14     0.01  -0.01  -0.05
    10   1    -0.06   0.02   0.01    -0.07   0.24   0.92    -0.01   0.03   0.12
    11   1     0.09   0.25   0.39     0.00  -0.00  -0.00     0.00   0.00  -0.00
    12   1    -0.01   0.00   0.01    -0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.04  -0.03  -0.01    -0.00   0.00   0.00    -0.00   0.00  -0.00
    14   1    -0.02  -0.01   0.02     0.01   0.00   0.01    -0.34   0.20  -0.27
    15   1     0.01   0.01  -0.01     0.02  -0.06  -0.21    -0.08   0.20   0.66
    16   1     0.01   0.00  -0.00     0.00   0.02   0.01    -0.02  -0.31  -0.02
    17   1     0.00   0.02   0.03     0.02   0.00  -0.01    -0.16  -0.05   0.08
    18   1     0.03   0.00   0.00     0.00  -0.04  -0.13     0.00  -0.08  -0.29
    19   1     0.01   0.00  -0.01    -0.01   0.01  -0.00     0.16  -0.09   0.10
                     43                     44                     45
                      A                      A                      A
 Frequencies --   3033.0271              3066.8065              3083.8059
 Red. masses --      1.0377                 1.0853                 1.0988
 Frc consts  --      5.6245                 6.0141                 6.1567
 IR Inten    --     26.0292                14.1574                17.2742
 RamAct Fr= 1--    214.7082                61.3910                37.4011
  Dep-P Fr= 1--      0.0052                 0.0745                 0.5701
  Dep-U Fr= 1--      0.0104                 0.1387                 0.7262
 Alpha2 Fr= 1--      4.7133                 1.1435                 0.1270
 Beta2  Fr= 1--      0.3730                 1.4191                 4.5266
 AlphaG Fr= 1--     -0.3456                 0.3023                 0.0487
 Gamma2 Fr= 1--      0.1104                 5.1350                14.4341
 Delta2 Fr= 1--      0.0617                 3.8364                 9.5767
 Raman1 Fr= 1--     858.833                245.564                149.604
 ROA1   Fr= 1--      12.570                615.721               1692.124
 CID1   Fr= 1--       0.015                  2.507                 11.311
 Raman2 Fr= 1--       4.476                 17.029                 54.319
 ROA2   Fr= 1--       2.155                 92.548                269.803
 CID2   Fr= 1--       0.481                  5.435                  4.967
 Raman3 Fr= 1--       8.953                 34.059                108.638
 ROA3   Fr= 1--      12.570                615.721               1692.124
 CID3   Fr= 1--       1.404                 18.078                 15.576
 RC180  Fr= 1--      -0.979                 -0.723                  0.452
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.04  -0.01    -0.00  -0.00   0.01     0.01  -0.01   0.03
     2   6     0.00  -0.00  -0.01     0.00  -0.00  -0.01     0.00  -0.00  -0.01
     3   6    -0.00   0.00   0.01     0.01  -0.01  -0.08     0.00  -0.00  -0.01
     4   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
     5   8    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00   0.00
     6   6     0.02  -0.00  -0.01     0.01   0.00   0.01    -0.04   0.00  -0.07
     7   7     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
     8   8     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     9   1     0.01  -0.01  -0.09    -0.11   0.15   0.95    -0.01   0.01   0.08
    10   1    -0.01   0.03   0.12    -0.01   0.03   0.13    -0.01   0.02   0.08
    11   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    12   1     0.00   0.00  -0.00    -0.01  -0.00  -0.00    -0.00   0.00  -0.00
    13   1    -0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00  -0.00
    14   1    -0.15   0.09  -0.12    -0.10   0.06  -0.07     0.54  -0.32   0.40
    15   1    -0.03   0.08   0.28     0.00  -0.01  -0.03    -0.07   0.16   0.51
    16   1    -0.01  -0.14  -0.01    -0.00  -0.05  -0.00     0.00   0.14  -0.01
    17   1     0.40   0.14  -0.20     0.07   0.02  -0.03     0.11   0.04  -0.04
    18   1    -0.00   0.17   0.60    -0.00  -0.01  -0.02     0.00  -0.07  -0.23
    19   1    -0.36   0.20  -0.22    -0.05   0.03  -0.02    -0.17   0.10  -0.10
                     46                     47                     48
                      A                      A                      A
 Frequencies --   3094.2570              3100.5120              3127.1100
 Red. masses --      1.0996                 1.1016                 1.0984
 Frc consts  --      6.2031                 6.2394                 6.3283
 IR Inten    --     48.5166                32.9300                12.0949
 RamAct Fr= 1--     84.5318                58.2057                53.1682
  Dep-P Fr= 1--      0.5269                 0.7303                 0.6076
  Dep-U Fr= 1--      0.6902                 0.8441                 0.7559
 Alpha2 Fr= 1--      0.3659                 0.0197                 0.1396
 Beta2  Fr= 1--      9.7235                 8.1887                 6.6981
 AlphaG Fr= 1--      0.1813                -0.0459                -0.0016
 Gamma2 Fr= 1--    -17.0687                 3.2909                -2.3481
 Delta2 Fr= 1--    -11.3922                 3.3514                -1.1046
 Raman1 Fr= 1--     338.127                232.823                212.673
 ROA1   Fr= 1--   -2003.144                423.175               -260.761
 CID1   Fr= 1--      -5.924                  1.818                 -1.226
 Raman2 Fr= 1--     116.682                 98.264                 80.377
 ROA2   Fr= 1--    -318.510                 52.171                -47.517
 CID2   Fr= 1--      -2.730                  0.531                 -0.591
 Raman3 Fr= 1--     233.365                196.529                160.755
 ROA3   Fr= 1--   -2003.144                423.175               -260.761
 CID3   Fr= 1--      -8.584                  2.153                 -1.622
 RC180  Fr= 1--       0.380                  0.688                  0.512
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.01  -0.08    -0.09   0.01   0.00     0.00   0.00   0.00
     2   6     0.00  -0.00  -0.02    -0.00   0.00   0.00     0.00  -0.00  -0.00
     3   6     0.00  -0.00  -0.01     0.00  -0.00   0.00    -0.00  -0.00  -0.00
     4   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     5   8     0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     6   6    -0.01   0.00  -0.03    -0.00  -0.00  -0.00     0.01  -0.09  -0.00
     7   7    -0.00  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     8   8    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
     9   1    -0.01   0.01   0.10     0.00  -0.00  -0.01    -0.00   0.00   0.00
    10   1    -0.01   0.04   0.16     0.00  -0.00  -0.01    -0.00   0.01   0.03
    11   1    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    12   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    13   1     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    14   1     0.18  -0.11   0.13     0.04  -0.02   0.03    -0.23   0.12  -0.18
    15   1    -0.03   0.06   0.19    -0.00   0.01   0.02    -0.02   0.04   0.18
    16   1     0.00   0.04  -0.00     0.00   0.02   0.00     0.08   0.92   0.04
    17   1    -0.37  -0.13   0.16     0.62   0.24  -0.31    -0.00  -0.00   0.00
    18   1    -0.00   0.19   0.63    -0.02  -0.01  -0.05     0.00   0.00   0.00
    19   1     0.38  -0.22   0.21     0.50  -0.30   0.32    -0.01   0.01  -0.01
                     49                     50                     51
                      A                      A                      A
 Frequencies --   3480.5984              3557.6323              3708.1296
 Red. masses --      1.0492                 1.0925                 1.0638
 Frc consts  --      7.4887                 8.1467                 8.6187
 IR Inten    --      1.6433                 4.4881                50.4405
 RamAct Fr= 1--    105.8203                53.8654               134.5333
  Dep-P Fr= 1--      0.0726                 0.6133                 0.2333
  Dep-U Fr= 1--      0.1353                 0.7603                 0.3784
 Alpha2 Fr= 1--      1.9803                 0.1353                 1.6699
 Beta2  Fr= 1--      2.3868                 6.8255                 8.4839
 AlphaG Fr= 1--      0.1266                 0.1008                -0.0812
 Gamma2 Fr= 1--      0.1912                -0.2013                -1.4646
 Delta2 Fr= 1--      0.2396                 0.1303                -0.9057
 Raman1 Fr= 1--     423.281                215.462                538.133
 ROA1   Fr= 1--      26.023                -15.155               -169.585
 CID1   Fr= 1--       0.061                 -0.070                 -0.315
 Raman2 Fr= 1--      28.642                 81.906                101.806
 ROA2   Fr= 1--       2.672                 -5.874                -27.905
 CID2   Fr= 1--       0.093                 -0.072                 -0.274
 Raman3 Fr= 1--      57.284                163.812                203.613
 ROA3   Fr= 1--      26.023                -15.155               -169.585
 CID3   Fr= 1--       0.454                 -0.093                 -0.833
 RC180  Fr= 1--      -0.729                  0.521                 -0.243
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
     2   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
     4   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
     5   8     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.05  -0.02   0.02
     6   6    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
     7   7     0.04  -0.03  -0.03    -0.02   0.02  -0.07    -0.00  -0.00  -0.00
     8   8    -0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.00   0.00   0.01    -0.00   0.00   0.02     0.00   0.00   0.00
    10   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    11   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.87   0.34  -0.35
    12   1    -0.35   0.32  -0.39     0.48  -0.40   0.47     0.00  -0.00   0.00
    13   1    -0.18   0.15   0.75    -0.18   0.12   0.57    -0.00  -0.00   0.00
    14   1    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    15   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
    16   1     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    17   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    18   1    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    19   1    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Molecular mass:   117.07898 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   641.794321148.021431465.82038
           X            0.99984  -0.01670   0.00645
           Y            0.01681   0.99971  -0.01703
           Z           -0.00617   0.01714   0.99983
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.13496     0.07545     0.05909
 Rotational constants (GHZ):           2.81202     1.57204     1.23122
 Zero-point vibrational energy     431240.9 (Joules/Mol)
                                  103.06904 (Kcal/Mol)
 Warning -- explicit consideration of  12 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     78.38   101.67   246.66   315.73   339.31
          (Kelvin)            362.65   394.92   434.66   513.88   543.88
                              618.65   751.37   895.34   954.57  1096.98
                             1197.98  1232.82  1312.33  1350.48  1381.06
                             1421.64  1542.87  1603.96  1633.55  1658.29
                             1722.06  1796.74  1847.52  1937.01  1961.25
                             1977.26  2017.43  2035.57  2055.18  2141.25
                             2146.85  2167.73  2180.80  2394.43  2595.06
                             4331.04  4354.94  4363.85  4412.45  4436.91
                             4451.95  4460.95  4499.21  5007.80  5118.64
                             5335.17
 
 Zero-point correction=                           0.164251 (Hartree/Particle)
 Thermal correction to Energy=                    0.173760
 Thermal correction to Enthalpy=                  0.174704
 Thermal correction to Gibbs Free Energy=         0.129892
 Sum of electronic and zero-point Energies=           -402.406495
 Sum of electronic and thermal Energies=              -402.396986
 Sum of electronic and thermal Enthalpies=            -402.396042
 Sum of electronic and thermal Free Energies=         -402.440854
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  109.036             34.351             94.314
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.188
 Rotational               0.889              2.981             28.470
 Vibrational            107.259             28.389             25.656
 Vibration     1          0.596              1.976              4.648
 Vibration     2          0.598              1.968              4.135
 Vibration     3          0.626              1.878              2.420
 Vibration     4          0.647              1.811              1.964
 Vibration     5          0.655              1.786              1.834
 Vibration     6          0.664              1.759              1.716
 Vibration     7          0.677              1.720              1.568
 Vibration     8          0.694              1.670              1.405
 Vibration     9          0.732              1.561              1.134
 Vibration    10          0.748              1.517              1.047
 Vibration    11          0.791              1.405              0.859
 Vibration    12          0.877              1.201              0.605
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.179362D-59        -59.746269       -137.570869
 Total V=0       0.636595D+16         15.803863         36.389740
 Vib (Bot)       0.968277D-73        -73.014001       -168.120949
 Vib (Bot)    1  0.379278D+01          0.578958          1.333100
 Vib (Bot)    2  0.291827D+01          0.465125          1.070991
 Vib (Bot)    3  0.117495D+01          0.070018          0.161221
 Vib (Bot)    4  0.901596D+00         -0.044988         -0.103588
 Vib (Bot)    5  0.832999D+00         -0.079355         -0.182722
 Vib (Bot)    6  0.773555D+00         -0.111509         -0.256758
 Vib (Bot)    7  0.702467D+00         -0.153374         -0.353156
 Vib (Bot)    8  0.628757D+00         -0.201517         -0.464010
 Vib (Bot)    9  0.514146D+00         -0.288913         -0.665248
 Vib (Bot)   10  0.478964D+00         -0.319697         -0.736129
 Vib (Bot)   11  0.405225D+00         -0.392304         -0.903314
 Vib (Bot)   12  0.308452D+00         -0.510812         -1.176188
 Vib (V=0)       0.343662D+03          2.536132          5.839660
 Vib (V=0)    1  0.432560D+01          0.636046          1.464550
 Vib (V=0)    2  0.346079D+01          0.539176          1.241498
 Vib (V=0)    3  0.177691D+01          0.249665          0.574875
 Vib (V=0)    4  0.153096D+01          0.184964          0.425894
 Vib (V=0)    5  0.147154D+01          0.167772          0.386309
 Vib (V=0)    6  0.142108D+01          0.152618          0.351417
 Vib (V=0)    7  0.136224D+01          0.134254          0.309131
 Vib (V=0)    8  0.130333D+01          0.115054          0.264921
 Vib (V=0)    9  0.121718D+01          0.085355          0.196536
 Vib (V=0)   10  0.119239D+01          0.076419          0.175961
 Vib (V=0)   11  0.114359D+01          0.058270          0.134172
 Vib (V=0)   12  0.108749D+01          0.036425          0.083871
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.497935D+08          7.697172         17.723394
 Rotational      0.372014D+06          5.570559         12.826686
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3     3 3        33333333                                         1    11111111111  111111 1                                    
     7     5 4        11000000                                         8    65544444333  221111 0 9999 88 7   66   5  43332222 1     
     0     5 8        20986321                                         0    61098210764  849531 7 8631 53 6   62   2  37507531 7  75 
     8     8 1        71447370                                         4    46728852436  497355 2 8092 73 2   32   2  08724269 1  14 
 
     X     X X        XXXXXXXX                                         X    XXXXXXXXXXX  XXXXXX X XXXX XX X   XX   X  XXXXXXXX X  XX 
     X                 XX  XX                                          X    X               XX    X  X XX X   XX           X         
     X                 XX                                              X    X                X       X XX X    X                     
     X                  X                                              X                     X         XX      X                     
                                                                       X                     X          X      X                     
                                                                       X                     X                 X                     
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000049    0.000005963   -0.000000733
      2        6           0.000005019   -0.000014311    0.000003672
      3        6          -0.000016054    0.000008367   -0.000003031
      4        6           0.000011180    0.000011343    0.000012006
      5        8          -0.000004190   -0.000006111   -0.000006941
      6        6          -0.000002392   -0.000000766   -0.000006625
      7        7           0.000005978   -0.000004704    0.000002399
      8        8          -0.000000525   -0.000000095   -0.000005027
      9        1           0.000000035   -0.000000608   -0.000000371
     10        1          -0.000000806    0.000000257   -0.000000287
     11        1           0.000000196   -0.000000016   -0.000000147
     12        1          -0.000000579    0.000002362   -0.000001778
     13        1           0.000000698    0.000000241    0.000001081
     14        1           0.000000602    0.000000045   -0.000000959
     15        1           0.000000126   -0.000001360    0.000002329
     16        1          -0.000001648   -0.000002638    0.000001946
     17        1           0.000001858    0.000001877   -0.000001321
     18        1          -0.000000151    0.000000096    0.000002044
     19        1           0.000000704    0.000000057    0.000001742
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016054 RMS     0.000004789
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.862444D+02  0.216109D+01 -0.132346D+01
      2   0.216109D+01  0.791536D+02  0.179878D+01
      3  -0.132346D+01  0.179878D+01  0.709723D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.158663D+01 -0.235819D+00  0.159428D+01
      2   0.288389D+01 -0.478364D+01  0.225344D+02
      3   0.565304D+01 -0.354475D+02  0.559740D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.758475D+02 -0.174436D+02  0.681259D+01
      2  -0.339531D+02  0.118752D+02 -0.374666D+01
      3  -0.418943D+02  0.556844D+01 -0.306593D+01
      4  -0.242407D+02  0.578802D+02 -0.164101D+02
      5   0.751161D+01 -0.172002D+02  0.313824D+02
      6  -0.514717D+01 -0.157910D+01 -0.101448D+02
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.965825D+00  0.423111D+01 -0.365540D+01  0.365619D+01 -0.107896D+01
      2   0.423111D+01 -0.132011D+01  0.489441D+00 -0.107896D+01 -0.337905D+01
      3  -0.365540D+01  0.489441D+00 -0.229048D+00  0.368231D+00 -0.277203D+00
                 6             7             8             9            10 
      1   0.368231D+00 -0.395966D+01  0.449088D+00 -0.359459D+00  0.500962D+00
      2  -0.277203D+00  0.449088D+00 -0.747832D+00  0.340489D+01 -0.405940D+01
      3   0.270307D+01 -0.359459D+00  0.340489D+01  0.430055D+01  0.216580D+01
                11            12            13            14            15 
      1  -0.405940D+01  0.216580D+01 -0.608145D+01  0.166597D+01 -0.477614D-01
      2   0.190105D+01 -0.898525D-01  0.166597D+01  0.405149D+01 -0.134882D+00
      3  -0.898525D-01  0.759810D+00 -0.477614D-01 -0.134882D+00 -0.219145D+01
                16            17            18            19            20 
      1   0.471608D+01 -0.178162D+00  0.104839D+01 -0.189837D+01  0.500262D+01
      2  -0.178162D+00  0.494129D+00 -0.261696D+01  0.500262D+01 -0.433785D+00
      3   0.104839D+01 -0.261696D+01 -0.726373D+01 -0.780885D+00  0.118594D+00
                21            22            23            24            25 
      1  -0.780885D+00  0.380583D+01 -0.125871D+01  0.277208D+00 -0.411080D+01
      2   0.118594D+00 -0.125871D+01 -0.248885D+01 -0.461596D-01 -0.898901D-01
      3  -0.649487D+00  0.277208D+00 -0.461596D-01  0.130827D+01 -0.845711D+00
                26            27            28            29            30 
      1  -0.898901D-01 -0.845711D+00 -0.158510D-01 -0.202910D+01 -0.448745D+00
      2  -0.157589D+01  0.154952D+01 -0.202910D+01  0.164594D+01  0.891291D+00
      3   0.154952D+01  0.605160D+01 -0.448745D+00  0.891291D+00  0.201990D+01
                31            32            33            34            35 
      1  -0.186073D+01 -0.160501D+00  0.123501D+01 -0.344198D+01  0.402747D+00
      2  -0.160501D+00 -0.107904D+01  0.379799D+00  0.402747D+00 -0.217272D+00
      3   0.123501D+01  0.379799D+00 -0.138442D+00  0.264497D+01 -0.189857D+00
                36            37            38            39            40 
      1   0.264497D+01  0.541626D+01  0.218220D+01 -0.165298D+01  0.171267D+01
      2  -0.189857D+00  0.218220D+01  0.124239D+01 -0.249599D+00  0.980627D+00
      3  -0.404848D+01 -0.165298D+01 -0.249599D+00 -0.280620D+00 -0.678858D+00
                41            42            43            44            45 
      1   0.980627D+00 -0.678858D+00 -0.365934D+01 -0.150623D+01 -0.198481D+01
      2  -0.161048D+01 -0.170284D+01 -0.150623D+01 -0.274405D+01 -0.147572D+01
      3  -0.170284D+01 -0.665857D+00 -0.198481D+01 -0.147572D+01 -0.395843D+01
                46            47            48            49            50 
      1   0.689633D-01  0.329101D+01 -0.311319D+01  0.414017D+01 -0.172558D+01
      2   0.329101D+01 -0.974690D+00  0.339466D+00 -0.172558D+01 -0.546653D+01
      3  -0.311319D+01  0.339466D+00 -0.178178D+01  0.508333D+00 -0.418068D+00
                51            52            53            54            55 
      1   0.508333D+00 -0.513002D+01  0.322876D+00 -0.261955D+01  0.257058D+01
      2  -0.418068D+00  0.322876D+00 -0.577115D+00  0.232957D+01 -0.197454D+01
      3   0.248206D+01 -0.261955D+01  0.232957D+01  0.500974D+01  0.111913D+01
                56            57            58            59            60 
      1  -0.197454D+01  0.111913D+01 -0.720852D+00  0.229078D+01 -0.836302D+00
      2   0.321914D+01 -0.532522D+00  0.229078D+01  0.349931D+01  0.507903D+00
      3  -0.532522D+00  0.238460D+01 -0.836302D+00  0.507903D+00 -0.136581D+01
                61            62            63            64            65 
      1   0.174583D+01 -0.116222D+01  0.240645D+01 -0.515833D+01  0.641525D+00
      2  -0.116222D+01  0.509938D+00 -0.162899D+01  0.641525D+00 -0.198803D+01
      3   0.240645D+01 -0.162899D+01 -0.292645D+01  0.328958D+01 -0.704790D+00
                66            67            68            69            70 
      1   0.328958D+01  0.165983D+01 -0.127359D+01 -0.657656D+00  0.631218D+01
      2  -0.704790D+00 -0.127359D+01  0.211806D+01  0.196445D+01  0.235850D+00
      3  -0.277139D+01 -0.657656D+00  0.196445D+01  0.727211D+00 -0.344506D+01
                71            72            73            74            75 
      1   0.235850D+00 -0.344506D+01  0.717339D+00 -0.648680D+00 -0.100694D+01
      2   0.349736D+01  0.820603D+00 -0.648680D+00  0.365634D+00 -0.119767D-01
      3   0.820603D+00  0.876600D+01 -0.100694D+01 -0.119767D-01  0.904967D+00
                76            77            78            79            80 
      1  -0.937502D+00  0.212743D+00 -0.126518D-01 -0.132334D+01  0.110545D+00
      2   0.212743D+00  0.516286D-01 -0.101877D+01  0.110545D+00 -0.140115D+01
      3  -0.126518D-01 -0.101877D+01 -0.735303D+00  0.344175D+00 -0.254416D+00
                81            82            83            84            85 
      1   0.344175D+00 -0.477983D+00  0.947083D+00  0.737812D+00  0.115676D+01
      2  -0.254416D+00  0.947083D+00 -0.410989D+00  0.746721D-02 -0.262774D+00
      3  -0.719575D+01  0.737812D+00  0.746721D-02 -0.295488D+00  0.479656D-01
                86            87            88            89            90 
      1  -0.262774D+00  0.479656D-01  0.133892D+01 -0.179622D-01  0.367895D-01
      2   0.307354D+00  0.131072D+01 -0.179622D-01  0.190091D+01  0.122035D+01
      3   0.131072D+01  0.146910D+01  0.367895D-01  0.122035D+01  0.763424D+01
                91            92            93            94            95 
      1  -0.833639D+01 -0.374660D+01 -0.563153D+00 -0.289010D+01 -0.209938D+01
      2  -0.374660D+01 -0.279202D+01 -0.355440D+00 -0.209938D+01 -0.206731D+01
      3  -0.563153D+00 -0.355440D+00 -0.127266D+01 -0.124251D+00 -0.339376D+00
                96            97            98            99           100 
      1  -0.124251D+00  0.233878D+01  0.114055D+01 -0.710465D+00 -0.201081D+01
      2  -0.339376D+00  0.114055D+01  0.669385D+00 -0.369231D+00  0.243851D+01
      3  -0.622979D+00 -0.710465D+00 -0.369231D+00 -0.748852D-01 -0.127955D+01
               101           102           103           104           105 
      1   0.243851D+01 -0.127955D+01  0.197582D+01 -0.218852D+01  0.101953D+01
      2  -0.324192D+01  0.136960D+01 -0.218852D+01  0.447874D+01 -0.157612D+01
      3   0.136960D+01 -0.133380D+01  0.101953D+01 -0.157612D+01  0.137496D+01
               106           107           108           109           110 
      1  -0.203463D+01  0.161582D+01 -0.152802D+01 -0.338068D+00  0.708554D+00
      2   0.161582D+01 -0.311632D+01  0.203735D+01  0.708554D+00 -0.926314D+00
      3  -0.152802D+01  0.203735D+01 -0.215115D+01  0.371176D+00 -0.520705D+00
               111           112           113           114           115 
      1   0.371176D+00  0.634810D+00 -0.357776D+00 -0.456658D+00  0.134841D+01
      2  -0.520705D+00 -0.357776D+00  0.148886D+01  0.918529D+00 -0.439321D+00
      3  -0.867075D+00 -0.456658D+00  0.918529D+00  0.118623D+01 -0.888484D+00
               116           117           118           119           120 
      1  -0.439321D+00 -0.888484D+00  0.698929D+01 -0.167253D+01  0.231744D+01
      2   0.286348D+01  0.210449D+01 -0.167253D+01  0.132091D+01 -0.532336D+00
      3   0.210449D+01  0.476751D+01  0.231744D+01 -0.532336D+00  0.183383D+01
               121           122           123           124           125 
      1  -0.332795D+01  0.167983D+01 -0.721415D+00  0.447403D+01 -0.708242D+00
      2   0.167983D+01 -0.835448D+00  0.744740D+00 -0.708242D+00  0.111355D+01
      3  -0.721415D+00  0.744740D+00 -0.108951D+01  0.226495D+01 -0.873065D+00
               126           127           128           129           130 
      1   0.226495D+01  0.104090D+01 -0.479329D+00 -0.867765D+00 -0.129889D+01
      2  -0.873065D+00 -0.479329D+00  0.226072D+00  0.114089D+00  0.603550D+00
      3   0.163211D+01 -0.867765D+00  0.114089D+00  0.929066D+00  0.473177D+00
               131           132           133           134           135 
      1   0.603550D+00  0.473177D+00 -0.236742D+01  0.168575D+00  0.243531D+01
      2  -0.293239D+00 -0.100078D+01  0.168575D+00 -0.147027D+01 -0.953926D+00
      3  -0.100078D+01 -0.159540D+01  0.243531D+01 -0.953926D+00 -0.694064D+01
               136           137           138           139           140 
      1   0.857931D+00  0.945321D+00  0.298555D+00  0.257479D+01  0.218414D+01
      2   0.945321D+00  0.134488D+01 -0.472480D-01  0.218414D+01  0.757423D+01
      3   0.298555D+00 -0.472480D-01  0.312238D+00 -0.153407D+00 -0.599250D-01
               141           142           143           144           145 
      1  -0.153407D+00  0.604355D+00  0.144549D-01  0.695230D+00 -0.520952D+01
      2  -0.599250D-01  0.144549D-01  0.215867D+00  0.664164D+00 -0.195381D+01
      3   0.952153D+00  0.695230D+00  0.664164D+00 -0.385228D+00  0.163572D+01
               146           147           148           149           150 
      1  -0.195381D+01  0.163572D+01 -0.143987D+01 -0.162381D+01  0.631362D+00
      2  -0.290611D+01  0.909052D+00 -0.162381D+01 -0.172304D+01  0.834828D+00
      3   0.909052D+00 -0.142103D+01  0.631362D+00  0.834828D+00 -0.949419D+00
               151           152           153           154           155 
      1   0.196504D+01  0.771258D+00 -0.116568D+01 -0.937471D-01 -0.828997D+00
      2   0.771258D+00  0.159972D+01 -0.132725D+01 -0.828997D+00  0.224871D+00
      3  -0.116568D+01 -0.132725D+01  0.112495D+01 -0.455317D+00  0.230377D-01
               156           157           158           159           160 
      1  -0.455317D+00 -0.609282D+00  0.155087D+00 -0.171806D-01 -0.108092D+01
      2   0.230377D-01  0.155087D+00 -0.150087D+01 -0.139997D+01  0.119152D+00
      3   0.151622D+00 -0.171806D-01 -0.139997D+01 -0.157460D+01  0.203372D+00
               161           162           163           164           165 
      1   0.119152D+00  0.203372D+00  0.441102D+01 -0.299495D+01  0.188870D+01
      2  -0.321425D+01 -0.265496D+01 -0.299495D+01  0.350308D+01 -0.121757D+01
      3  -0.265496D+01 -0.588091D+01  0.188870D+01 -0.121757D+01  0.160632D+01
               166           167           168           169           170 
      1  -0.215026D+01  0.225688D+01 -0.854678D+00  0.226449D+01 -0.124888D+01
      2   0.225688D+01 -0.312579D+01  0.131314D+01 -0.124888D+01  0.219981D+01
      3  -0.854678D+00  0.131314D+01 -0.127428D+01  0.146761D+01 -0.178656D+01
               171 
      1   0.146761D+01
      2  -0.178656D+01
      3   0.153895D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.675097D+01  0.474841D+00 -0.822698D-01  0.150265D+00 -0.355008D+01
      2  -0.431576D+01 -0.105754D+00  0.217688D+01 -0.248924D+00  0.363186D+00
      3  -0.784059D+01 -0.118617D+02  0.751442D+01 -0.548190D+01  0.624642D+01
                 6             7             8             9            10 
      1   0.404867D+01 -0.632926D+00  0.107237D+02  0.952743D+01 -0.265217D-01
      2   0.275229D+01 -0.124281D+01  0.353863D+01  0.468303D+01  0.341023D+01
      3  -0.546716D+00  0.807581D+01 -0.603817D+00 -0.353853D+01  0.555522D+01
                11            12            13            14            15 
      1   0.578050D-01  0.250370D+00 -0.525635D+00  0.227986D+01 -0.341512D+01
      2  -0.789904D-01  0.330100D+01 -0.104086D+01 -0.261420D+00 -0.284897D+01
      3  -0.419764D+01 -0.480665D+00  0.228125D+01 -0.625659D+01  0.400197D+00
                16            17            18            19            20 
      1   0.172856D+00  0.326201D+01 -0.261491D+01 -0.158626D+01 -0.149438D+01
      2  -0.323798D+01 -0.339100D+01 -0.888627D+01  0.229320D+01 -0.890967D+00
      3   0.160193D+01 -0.437341D+00  0.328018D+01  0.422392D+00 -0.390360D+01
                21            22            23            24            25 
      1  -0.235885D+00  0.169331D+00  0.385580D+01 -0.127030D+01  0.417432D+00
      2   0.236435D+01  0.378372D+00 -0.257466D+01  0.108441D+01 -0.741633D+01
      3   0.957864D+00  0.167413D+01 -0.324433D+01  0.125898D+01 -0.318627D+01
                26            27            28            29            30 
      1   0.404129D+01 -0.340695D+01  0.106579D+00  0.217633D+01  0.241222D+01
      2  -0.704004D-02  0.382575D+00 -0.583520D+01  0.802778D+00 -0.249663D+01
      3   0.151195D+01 -0.679480D+00 -0.927223D+01  0.517644D+01 -0.153155D+01
                31            32            33            34            35 
      1  -0.229569D+00 -0.619280D+01 -0.585755D+01  0.210964D+01 -0.262639D+01
      2   0.334343D+01  0.221700D+01 -0.195538D+01 -0.286287D+01 -0.694958D+00
      3   0.142584D+02  0.849859D+01 -0.219265D+01 -0.765368D+01 -0.751717D+01
                36            37            38            39            40 
      1   0.495659D+01 -0.224431D+01  0.591347D+00 -0.853718D+00 -0.793761D+00
      2   0.943679D+01  0.632986D+01  0.208063D+01  0.168288D+01 -0.690027D+00
      3  -0.148635D+01  0.226309D+01 -0.857652D+00  0.845071D+00  0.249623D+01
                41            42            43            44            45 
      1   0.188751D+01 -0.219879D+01  0.238803D+01  0.544901D+01 -0.281754D+01
      2   0.322149D+01  0.149720D+01 -0.530960D+01  0.781193D+00  0.773647D+01
      3  -0.494742D+01 -0.258429D+01  0.272652D+01 -0.194278D+01 -0.173726D+01
                46            47            48            49            50 
      1   0.483876D+00  0.627474D+00  0.543505D-01  0.149139D+01  0.203590D+01
      2  -0.100446D+02  0.137034D+01 -0.436661D+01  0.238396D+01 -0.153161D+01
      3  -0.851641D+01  0.213197D+01 -0.190402D+01  0.104459D+02  0.172299D+02
                51            52            53            54            55 
      1  -0.271513D+01  0.101232D+01  0.991580D+00 -0.205184D+01 -0.123890D+01
      2   0.689710D+01 -0.121486D+02  0.639677D+01  0.134997D+02  0.141855D+01
      3   0.515990D+00 -0.353859D+01  0.154333D+01 -0.762478D+01  0.677682D+01
                56            57            58            59            60 
      1   0.281004D+01 -0.738066D+01  0.185109D+01 -0.385185D+01 -0.862340D+00
      2   0.601504D+00  0.421994D+01  0.497520D+00  0.168231D+01  0.148913D+00
      3  -0.102514D+02  0.232827D+01  0.274120D+01  0.588259D+01 -0.208817D+01
                61            62            63            64            65 
      1  -0.671951D+01  0.876253D+01  0.690554D+01  0.520156D-01 -0.385520D+01
      2  -0.662592D+00  0.297930D+00 -0.913163D+00  0.342092D+00  0.137499D+01
      3   0.297447D+01 -0.264911D+01  0.717076D+01  0.183379D+01 -0.755136D+01
                66            67            68            69            70 
      1   0.674861D-01 -0.398207D+00  0.140955D+01 -0.948354D+00 -0.117411D+01
      2   0.822047D+01  0.120372D+00 -0.455264D+01 -0.116994D+01 -0.338906D+01
      3  -0.441761D+00 -0.231702D+01  0.396181D+00  0.430814D+01  0.441766D+01
                71            72            73            74            75 
      1   0.711731D+01 -0.844492D+00  0.949809D+00 -0.426195D+00 -0.383230D-01
      2  -0.206178D+01 -0.161158D+02  0.718412D+00 -0.282435D+00  0.330402D+00
      3   0.778281D+01  0.236329D+01  0.180301D+00 -0.841911D+00 -0.639556D+00
                76            77            78            79            80 
      1  -0.946672D-01  0.762929D+00  0.291953D-01 -0.296584D+00  0.372948D+01
      2  -0.727766D+00  0.150763D+00 -0.334595D+00 -0.357828D+01  0.115637D+00
      3   0.124255D+01  0.130866D+00 -0.953750D-01 -0.490316D-02  0.209731D+00
                81            82            83            84            85 
      1   0.365517D+01  0.107131D+01 -0.598147D+00 -0.422979D-01 -0.279025D+00
      2   0.254725D+00  0.176234D+01 -0.539273D+00  0.600136D-01 -0.133292D+01
      3  -0.278711D+00 -0.126127D+01 -0.625483D+00 -0.131373D+00  0.135606D+01
                86            87            88            89            90 
      1   0.105128D+01 -0.192840D+00 -0.448609D+00  0.414881D+01  0.193951D+01
      2   0.201587D+01  0.176928D+01 -0.393432D+01  0.197447D+01  0.931757D+01
      3  -0.461278D+00 -0.143174D+01  0.268296D+00 -0.211033D+01 -0.140289D+01
                91            92            93            94            95 
      1   0.308187D+01  0.197680D+01 -0.126205D+01  0.177039D+01  0.149660D+01
      2  -0.566208D+01 -0.259950D+01  0.344175D+01 -0.269484D+01 -0.148898D+01
      3   0.499435D-01 -0.425997D+01 -0.662366D+00 -0.874448D+00 -0.292625D+01
                96            97            98            99           100 
      1  -0.576854D+00 -0.106074D+01 -0.216444D+00  0.724635D+00  0.254759D+01
      2   0.159974D+01  0.210571D+01  0.108422D+01 -0.147194D+01 -0.173315D+01
      3   0.192800D+00  0.532432D+00  0.139522D+01 -0.335149D+00 -0.601498D+01
               101           102           103           104           105 
      1  -0.237778D+01  0.404562D+01 -0.230613D+01  0.240845D+01 -0.368658D+01
      2   0.361096D+00  0.543719D+00  0.736515D+00 -0.435783D+00 -0.206542D+00
      3   0.459125D+01 -0.325606D+01  0.684390D+01 -0.503558D+01  0.283429D+01
               106           107           108           109           110 
      1   0.346823D+01 -0.281407D+01  0.446886D+01 -0.121635D+01  0.868768D+00
      2  -0.166111D+01  0.336237D+00 -0.168377D-01  0.700007D+00  0.533132D-01
      3  -0.594884D+01  0.382650D+01 -0.408926D+01 -0.132442D+01  0.395641D+00
               111           112           113           114           115 
      1   0.313026D+01  0.886401D+00 -0.286942D+01 -0.333267D+01  0.290165D+01
      2  -0.277316D+00  0.286235D+00  0.213110D+00 -0.126705D+00 -0.250819D+01
      3   0.921934D+00  0.155327D+01 -0.140630D+01 -0.120832D+01  0.390382D+01
               116           117           118           119           120 
      1  -0.343562D+01 -0.123138D+02 -0.256264D+00  0.457008D+00  0.289801D+00
      2   0.178441D+00  0.865795D+00  0.695686D+01 -0.196005D+01  0.775663D+01
      3  -0.141802D+01 -0.324709D+01  0.581642D+01 -0.652449D+01  0.241504D+01
               121           122           123           124           125 
      1  -0.130764D+00 -0.487274D+00 -0.662914D+00 -0.138099D+00  0.144784D+01
      2  -0.210276D+01  0.230763D+01 -0.432962D+01  0.547231D+01 -0.283488D+01
      3  -0.401563D+01  0.363432D+01 -0.226439D+01  0.280851D+01 -0.450090D+01
               126           127           128           129           130 
      1   0.832470D-01  0.430434D+00 -0.230901D+00 -0.457666D+00 -0.197264D-01
      2   0.565045D+01 -0.228901D+01  0.173126D+00  0.372484D+01  0.283421D+00
      3   0.315847D+01  0.160039D+01 -0.164522D+01 -0.668804D+00 -0.796879D+00
               131           132           133           134           135 
      1   0.909764D+00 -0.209599D+00 -0.585884D+00  0.353904D+01  0.193308D+01
      2  -0.256317D+01 -0.450055D+01  0.299204D+01 -0.291436D+01 -0.194346D+02
      3   0.108556D+01  0.250509D+01 -0.543701D+00  0.483865D+01  0.380479D+01
               136           137           138           139           140 
      1  -0.256293D+00 -0.419956D+00 -0.533973D+00 -0.264499D+00 -0.161379D+01
      2   0.102125D+01 -0.111057D+00  0.130194D+01 -0.809909D-01  0.297874D+00
      3  -0.212815D+01 -0.367034D+01  0.257234D+00 -0.870460D+00 -0.224458D+02
               141           142           143           144           145 
      1  -0.251878D+01 -0.627756D+00  0.621564D+00  0.207029D+00  0.287732D+01
      2   0.337821D+01  0.410904D+00  0.170183D+01 -0.103870D+01  0.464289D+01
      3   0.408586D-01  0.412977D+00 -0.529500D+00 -0.102194D+01  0.159835D+02
               146           147           148           149           150 
      1  -0.477057D-01 -0.366429D+01  0.552898D+00  0.988822D+00 -0.254082D+01
      2   0.113144D+01 -0.222904D+00  0.112392D+01  0.146480D+01 -0.359276D+00
      3   0.431741D+01 -0.448867D+01  0.619100D+01  0.428969D+01 -0.229544D+01
               151           152           153           154           155 
      1  -0.258008D+01 -0.741916D+00  0.184522D+01 -0.106533D+01 -0.263250D-02
      2  -0.336610D+01 -0.127575D+01  0.897546D+00 -0.538222D+00  0.182556D+00
      3  -0.559556D+01 -0.230424D+01  0.376076D+01  0.155403D+01  0.398520D+00
               156           157           158           159           160 
      1   0.138537D+00  0.388577D-02 -0.287258D+01 -0.508169D+01  0.320276D+00
      2   0.787380D+00 -0.301446D+00 -0.132562D+01 -0.139910D+01 -0.240543D+01
      3   0.705770D+00  0.230568D+01  0.109743D+01  0.142377D+01  0.306169D+01
               161           162           163           164           165 
      1  -0.305346D+01 -0.140171D+02  0.304039D+01 -0.587527D+00  0.416249D+01
      2  -0.259146D+01 -0.601995D+01  0.159814D+00 -0.665488D+00  0.293894D+01
      3   0.345217D+01  0.270425D+01 -0.675876D+01 -0.402678D+00 -0.264093D+01
               166           167           168           169           170 
      1  -0.117110D+01  0.145306D+01 -0.349520D+01  0.255475D+01 -0.136406D+01
      2   0.667875D-01  0.799843D+00 -0.189646D+01 -0.384936D+00 -0.171708D+01
      3   0.409398D+01 -0.685053D+00  0.564847D+00 -0.431256D+01 -0.547142D+00
               171 
      1   0.272053D+01
      2   0.183469D+01
      3  -0.801060D+00
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.925771D+01  0.824186D+01 -0.765917D+01  0.594227D+01 -0.123985D+02
      2  -0.129748D+02 -0.112037D+01  0.325334D+01 -0.103988D+00  0.176491D+02
      3   0.371708D+01 -0.712148D+01  0.440583D+01 -0.583829D+01 -0.525052D+01
      4   0.653713D+01 -0.186759D+02  0.145905D+02 -0.160609D+02 -0.128953D+01
      5  -0.716923D+01  0.739097D+01 -0.476202D+01  0.519044D+01 -0.182862D+01
      6   0.179518D+02 -0.237351D+01  0.943775D+00 -0.211185D+01  0.301763D+01
                 6             7             8             9            10 
      1   0.105440D+01 -0.864524D+01  0.188250D+01  0.683994D+01 -0.121255D+02
      2   0.904121D+00  0.267580D+01  0.142410D+01 -0.100644D+02  0.887105D+01
      3  -0.195852D+01  0.596944D+01 -0.330660D+01  0.322444D+01  0.325449D+01
      4  -0.237977D+01  0.139613D+02 -0.409103D+01  0.800133D+01 -0.994074D+01
      5   0.629820D+01 -0.551012D+01  0.788698D+01  0.903403D+01  0.862118D+01
      6  -0.113908D+02  0.186596D+01 -0.160430D+02 -0.160312D+02 -0.293805D+01
                11            12            13            14            15 
      1  -0.104981D+02  0.630787D+01 -0.126499D+02  0.122358D+02  0.215908D+01
      2   0.496279D+01 -0.513850D+01  0.718158D+01 -0.119549D+02  0.107854D+01
      3   0.553533D+01 -0.116937D+01  0.546832D+01 -0.280976D+00 -0.323762D+01
      4   0.630217D+01 -0.698139D+00  0.756632D+01  0.744915D+01 -0.954175D-01
      5  -0.244993D+00  0.138703D+01 -0.788753D+00  0.186743D+00 -0.636502D+01
      6   0.748156D+00 -0.767422D+00  0.993731D+00 -0.473559D+00  0.334287D+00
                16            17            18            19            20 
      1   0.113512D+02  0.165163D+01  0.667904D+01 -0.121729D+02 -0.410819D+01
      2  -0.526727D+01  0.262147D+01  0.649763D+01  0.101290D+02  0.410433D+01
      3  -0.608397D+01 -0.427310D+01 -0.131767D+02  0.204390D+01  0.386713D-02
      4  -0.158020D+01 -0.882466D-01 -0.616001D+01 -0.206157D+01 -0.201785D-01
      5   0.655919D+01 -0.619897D+01 -0.173452D+02 -0.377339D+01 -0.493583D+00
      6  -0.824091D+00  0.447822D+01 -0.179205D+01 -0.189947D+00 -0.159410D+01
                21            22            23            24            25 
      1  -0.143249D+01  0.422599D+01  0.590270D+01  0.126589D+01 -0.331906D+01
      2  -0.266367D+00 -0.476159D+01 -0.151623D+02  0.215755D+01 -0.396890D+00
      3   0.169886D+01  0.535600D+00  0.925956D+01 -0.342345D+01  0.371595D+01
      4   0.113374D+00 -0.109076D+02 -0.317490D+01 -0.409645D+00  0.339900D+01
      5   0.160714D+01  0.820761D+00 -0.700270D+00  0.178688D+01  0.546490D+00
      6   0.223453D+00  0.103236D+00  0.732550D+00 -0.167312D+01  0.114388D+01
                26            27            28            29            30 
      1   0.406662D+01  0.527004D+01 -0.535109D+00  0.463661D+01 -0.787542D+00
      2  -0.208754D+01  0.893975D+01  0.663165D+01 -0.126971D+01 -0.426442D+01
      3  -0.197907D+01 -0.142098D+02 -0.609654D+01 -0.336690D+01  0.505197D+01
      4  -0.903466D+00  0.702718D+00  0.570050D+01 -0.206959D+01 -0.650763D+01
      5   0.159186D+01  0.235809D+01  0.574202D+01 -0.517489D+01 -0.169458D+02
      6   0.283826D+01  0.493486D+01 -0.315783D+01  0.623479D+00 -0.325100D+01
                31            32            33            34            35 
      1   0.964581D+01  0.215216D+01 -0.251658D+01  0.123504D+02  0.110700D+01
      2  -0.508121D+01  0.867226D-01  0.499173D+01 -0.752201D+01 -0.683516D+01
      3  -0.456460D+01 -0.223888D+01 -0.247515D+01 -0.482841D+01  0.572815D+01
      4   0.456866D+01 -0.378346D+01 -0.915606D+00 -0.933551D+01  0.474273D+01
      5  -0.117382D+02  0.271284D+00 -0.549485D+01 -0.232332D+02 -0.153385D+01
      6  -0.149394D+01 -0.710351D+01  0.686925D+00 -0.309604D+01 -0.708450D+01
                36            37            38            39            40 
      1  -0.527941D+01 -0.188647D+02 -0.100037D+02  0.678970D+01 -0.127673D+02
      2   0.111355D+02  0.295158D+01  0.304739D+01 -0.496906D+01  0.443973D+01
      3  -0.585609D+01  0.159131D+02  0.695630D+01 -0.182063D+01  0.832754D+01
      4   0.102081D+01 -0.154944D+02 -0.436517D+01  0.356504D+01  0.201502D+00
      5   0.167246D+02  0.708687D+01  0.106758D+01  0.102044D+02  0.473246D+01
      6  -0.273109D+01  0.206575D+01  0.247280D+01  0.163225D+01  0.291669D+01
                41            42            43            44            45 
      1  -0.126217D+02 -0.241028D+01  0.138082D+02  0.133058D+01 -0.322466D+01
      2   0.128642D+02  0.123199D+01 -0.974770D+01  0.209762D+00 -0.914871D+01
      3  -0.242566D+00  0.117829D+01 -0.406053D+01 -0.154034D+01  0.123734D+02
      4   0.691194D+01  0.763138D+01  0.112743D+02  0.995545D+01  0.491702D+01
      5   0.699429D+01  0.584545D+01  0.179826D+02  0.800789D+01  0.211878D+02
      6   0.741546D+01  0.833826D+01  0.432149D+01  0.108252D+02  0.842374D+01
                46            47            48            49            50 
      1   0.588520D-01  0.193948D+02 -0.198630D+02  0.225002D+02 -0.687595D+01
      2  -0.686721D+00 -0.119545D+02  0.978420D+01 -0.154214D+02 -0.170746D+01
      3   0.627869D+00 -0.744027D+01  0.100788D+02 -0.707875D+01  0.858340D+01
      4   0.191669D+02 -0.511434D+01  0.198433D+01 -0.961978D+01 -0.260651D+02
      5  -0.217270D+02  0.266750D+01 -0.103827D+02  0.363522D+01 -0.404947D+01
      6   0.216997D+00  0.106824D+00  0.100657D+01 -0.646189D+00 -0.837000D-01
                51            52            53            54            55 
      1   0.512006D+01 -0.268329D+02  0.395535D+01 -0.839304D+01  0.142050D+02
      2  -0.546679D+00  0.117114D+02 -0.160528D+00  0.123979D+02 -0.114774D+02
      3  -0.457338D+01  0.151215D+02 -0.379482D+01 -0.400481D+01 -0.272757D+01
      4  -0.240406D+01  0.318619D+01 -0.163864D+01  0.124034D+02  0.862988D+01
      5   0.141799D+02 -0.168506D+02  0.131252D+02  0.250109D+02 -0.102490D+01
      6   0.785808D+00  0.153288D+01 -0.109983D+01 -0.146389D+01  0.558111D+01
                56            57            58            59            60 
      1  -0.712314D+01  0.889947D+00 -0.628726D+01 -0.137193D+02 -0.693857D+00
      2   0.126994D+02 -0.161361D+01  0.122450D+02  0.266837D+02  0.219717D+01
      3  -0.557626D+01  0.723663D+00 -0.595772D+01 -0.129644D+02 -0.150331D+01
      4  -0.393463D+01  0.432185D+01  0.452485D+01  0.139220D+02 -0.291526D+01
      5   0.175573D+01  0.154489D+01  0.175534D+01 -0.188836D+01  0.182580D+01
      6  -0.468779D+01  0.126933D+02 -0.477169D+01  0.375441D+01 -0.129868D+01
                61            62            63            64            65 
      1   0.297525D+01  0.110947D+01  0.453006D+01  0.263687D+02 -0.122228D+01
      2  -0.294652D+01  0.215931D+01 -0.682166D+01 -0.194613D+02 -0.165707D+01
      3  -0.287319D-01 -0.326878D+01  0.229161D+01 -0.690733D+01  0.287935D+01
      4   0.465022D+01 -0.341915D+01  0.104768D+02 -0.709312D+01  0.110158D+02
      5   0.298527D+01  0.357394D+01 -0.155208D+01 -0.203226D+02  0.485704D+01
      6   0.127980D+02 -0.555503D+01 -0.119433D+02  0.156676D+01 -0.347445D+01
                66            67            68            69            70 
      1  -0.907370D+01 -0.663573D+01 -0.157525D+01  0.751193D+00 -0.157808D+02
      2   0.116071D+02  0.468109D+01  0.390461D+01 -0.111309D+01  0.158979D+02
      3  -0.253338D+01  0.195464D+01 -0.232935D+01  0.361894D+00 -0.117032D+00
      4   0.547563D+01  0.103736D+02 -0.580416D+01 -0.847458D+01  0.426537D+01
      5   0.231701D+02  0.465982D+01 -0.969506D+01 -0.246543D+01  0.271480D+02
      6  -0.809309D-01 -0.321299D+01  0.259031D+01  0.818693D+01 -0.159832D+01
                71            72            73            74            75 
      1  -0.379724D+01 -0.298627D+01  0.954170D+00  0.593988D-01  0.109180D+01
      2   0.562214D+01 -0.211011D+02 -0.389537D+01  0.281537D-01  0.912529D+00
      3  -0.182490D+01  0.240873D+02  0.294120D+01 -0.875526D-01 -0.200433D+01
      4  -0.103870D+02 -0.711082D+01  0.307415D+00  0.142496D+01 -0.620841D+00
      5  -0.401929D+01 -0.398075D+02 -0.125229D+01  0.193753D+00  0.524066D+01
      6   0.945273D+01  0.575891D+00 -0.924472D+00 -0.745658D+00  0.536175D+00
                76            77            78            79            80 
      1   0.307884D+00 -0.349846D+01 -0.831570D+00  0.243517D+00  0.850422D+00
      2   0.935061D-01  0.731402D+00 -0.198440D+01  0.133084D+01 -0.279650D+01
      3  -0.401390D+00  0.276706D+01  0.281596D+01 -0.157436D+01  0.194608D+01
      4   0.161676D+01 -0.207273D+00 -0.296532D+00 -0.709087D+00 -0.109325D+00
      5   0.189002D+00 -0.686355D+00 -0.729159D+00  0.418667D+01  0.760871D-01
      6  -0.211866D+00  0.388148D+00  0.500578D+01  0.149662D+00  0.391809D+01
                81            82            83            84            85 
      1  -0.151176D+02  0.176759D+01  0.221261D+01  0.255311D+01  0.274025D+01
      2  -0.140886D+02 -0.395455D+01 -0.945300D+00 -0.475896D+00 -0.168552D+01
      3   0.292061D+02  0.218696D+01 -0.126731D+01 -0.207722D+01 -0.105473D+01
      4   0.675305D+00  0.206755D+01  0.674495D+00  0.462303D+00  0.102748D+01
      5  -0.192251D+01  0.115514D+01  0.658493D+00  0.477538D+01  0.516822D+00
      6  -0.552497D+01  0.726436D+00 -0.263962D+00 -0.397849D+00  0.168164D+00
                86            87            88            89            90 
      1  -0.504612D+01 -0.237241D+01  0.360388D+01 -0.149807D+01 -0.153510D+02
      2   0.153776D+01 -0.160949D+01 -0.228324D+01 -0.304890D+01 -0.142209D+02
      3   0.350836D+01  0.398190D+01 -0.132064D+01  0.454698D+01  0.295720D+02
      4   0.666710D+00  0.287450D+01  0.620813D+00  0.357157D+01  0.339404D+01
      5   0.317135D+01  0.344666D+01  0.365979D+01  0.302428D+01  0.175448D+02
      6   0.281622D+01  0.663593D+01  0.205450D+00  0.444876D+01  0.277867D+01
                91            92            93            94            95 
      1   0.425987D+02  0.160129D+02  0.998196D+00  0.972814D+01  0.674299D+01
      2  -0.179659D+02 -0.495757D+01 -0.153956D+01 -0.150735D+01  0.766498D+00
      3  -0.246328D+02 -0.110553D+02  0.541366D+00 -0.822079D+01 -0.750949D+01
      4   0.251525D+02  0.159126D+02  0.167823D+01  0.147310D+02  0.121853D+02
      5   0.792729D+01  0.367662D+01  0.619271D+01  0.243782D+01  0.239903D+01
      6   0.164405D+01  0.179158D+01  0.178028D+01  0.142223D+01  0.129494D+01
                96            97            98            99           100 
      1   0.626480D+00 -0.113667D+02 -0.484197D+01  0.253323D+01 -0.262357D+01
      2  -0.852666D+00  0.340768D+01  0.617377D+00 -0.110670D+01  0.722421D+01
      3   0.226186D+00  0.795899D+01  0.422459D+01 -0.142653D+01 -0.460064D+01
      4   0.757538D+00 -0.789220D+01 -0.501274D+01  0.291629D+01 -0.101899D+02
      5   0.284694D+01  0.422129D+01  0.197865D+01 -0.121328D+00  0.360431D+01
      6   0.185884D+01  0.227124D+01  0.181258D+01 -0.385641D+00 -0.745029D+01
               101           102           103           104           105 
      1   0.767230D+01 -0.295620D+01  0.490315D+01 -0.121261D+02  0.451407D+01
      2  -0.139557D+02  0.446134D+01 -0.942417D+01  0.204848D+02 -0.710757D+01
      3   0.628344D+01 -0.150515D+01  0.452102D+01 -0.835869D+01  0.259349D+01
      4   0.139994D+02 -0.679283D+01  0.112487D+02 -0.115442D+02  0.516470D+01
      5  -0.376346D+01  0.411057D+01 -0.201790D+01  0.304282D+01 -0.181740D+01
      6   0.895340D+01 -0.812372D+01  0.661368D+01 -0.106720D+02  0.882598D+01
               106           107           108           109           110 
      1  -0.383149D+01  0.818779D+01 -0.669820D+01 -0.162356D+01  0.275038D+01
      2   0.461281D+01 -0.102907D+02  0.538093D+01  0.217085D+01 -0.426085D+01
      3  -0.781317D+00  0.210293D+01  0.131728D+01 -0.547281D+00  0.151046D+01
      4  -0.811905D+01  0.770159D+01 -0.693109D+01 -0.139349D+01  0.452015D+01
      5   0.394729D+01 -0.329052D+01  0.376436D+01 -0.943925D+00  0.692019D+00
      6  -0.839740D+01  0.127453D+02 -0.115295D+02  0.168024D+01 -0.318846D+01
               111           112           113           114           115 
      1   0.144724D+01  0.865111D+00 -0.492420D+01 -0.285867D+01  0.941384D+00
      2  -0.197852D+01 -0.160888D+01  0.698519D+01  0.414342D+01 -0.135412D+01
      3   0.531274D+00  0.743764D+00 -0.206099D+01 -0.128475D+01  0.412731D+00
      4   0.170566D+01  0.365221D+01 -0.231451D+01 -0.205894D+01  0.423924D+01
      5   0.197377D+01  0.285041D+00 -0.907700D+00 -0.986139D+00  0.174634D+01
      6  -0.488737D+01 -0.237999D+01  0.510435D+01  0.770136D+01 -0.454022D+01
               116           117           118           119           120 
      1  -0.903798D+01 -0.943715D+01  0.520252D+02 -0.108060D+02  0.158541D+02
      2   0.104329D+02  0.434917D+01 -0.278308D+02  0.538610D+01 -0.910319D+01
      3  -0.139493D+01  0.508798D+01 -0.241944D+02  0.541993D+01 -0.675093D+01
      4  -0.324298D+01 -0.348813D+01 -0.112752D+02  0.107327D+02 -0.359812D+01
      5  -0.102006D+01 -0.191284D+01  0.185783D+02 -0.406976D+01  0.148076D+02
      6   0.116905D+02  0.224210D+02 -0.344977D+00  0.607430D+00 -0.339102D+00
               121           122           123           124           125 
      1  -0.203413D+02  0.794516D+01 -0.432834D+01  0.260858D+02 -0.378977D+01
      2   0.105671D+02 -0.202419D+01  0.203347D+01 -0.154059D+02  0.194768D+01
      3   0.977424D+01 -0.592098D+01  0.229487D+01 -0.106799D+02  0.184208D+01
      4   0.128293D+02 -0.712595D+01  0.509286D+01 -0.510656D+01  0.727882D+01
      5  -0.619319D+01  0.534065D+01 -0.785915D+01  0.184764D+02 -0.592024D+01
      6   0.127223D+01 -0.164098D+01  0.193360D+01 -0.922639D+00  0.222133D+01
               126           127           128           129           130 
      1   0.110077D+02  0.668179D+01 -0.304840D+01 -0.480295D+01 -0.698364D+01
      2  -0.988237D+01 -0.593975D+01  0.215842D+01  0.413783D+01  0.464736D+01
      3  -0.112532D+01 -0.742044D+00  0.889978D+00  0.665127D+00  0.233628D+01
      4  -0.527421D+01 -0.287927D+01  0.253491D+01  0.102286D+01  0.458707D+01
      5   0.131967D+02 -0.590373D+01  0.126274D+01  0.104744D+02  0.358804D+01
      6  -0.113088D+01  0.789125D+00 -0.104055D+00  0.441615D-02 -0.163864D+01
               131           132           133           134           135 
      1   0.123181D+00 -0.270503D+00 -0.113010D+02 -0.986168D+00  0.984038D+00
      2  -0.121316D+00 -0.215300D+01  0.104206D+02 -0.107311D+01 -0.169932D+02
      3  -0.186457D-02  0.242350D+01  0.880393D+00  0.205928D+01  0.160092D+02
      4  -0.174409D+01 -0.567869D+01  0.128799D+01 -0.813467D+01 -0.607056D+01
      5  -0.522863D+01 -0.883261D+01  0.187027D+02 -0.581515D+01 -0.390878D+02
      6   0.246324D+01  0.442168D+01 -0.101477D+01  0.482938D+01  0.217167D+01
               136           137           138           139           140 
      1   0.484993D+01  0.385214D+01  0.195346D+01  0.127934D+02  0.195685D+01
      2  -0.270363D+00  0.729689D+00 -0.103299D+01 -0.346193D+01  0.125518D+02
      3  -0.457957D+01 -0.458182D+01 -0.920478D+00 -0.933144D+01 -0.145086D+02
      4   0.654436D+01  0.108664D+02 -0.340353D+00  0.166586D+02  0.402491D+02
      5   0.162203D+01 -0.451073D+00  0.248624D+01 -0.104815D+01  0.100674D+01
      6  -0.288968D+00 -0.553083D+00  0.704256D+00  0.390145D-01 -0.951396D+00
               141           142           143           144           145 
      1  -0.772889D+00  0.348332D+01 -0.595969D+00  0.868168D+00 -0.714368D+01
      2   0.772163D+00 -0.158712D+01  0.463441D+00 -0.935810D+00  0.741009D+01
      3   0.725968D-03 -0.189620D+01  0.132528D+00  0.676411D-01 -0.266410D+00
      4   0.312213D-01 -0.159968D-01  0.893590D+00  0.325995D+01  0.154393D+02
      5   0.610319D+01  0.499774D+01  0.378276D+01 -0.205309D+01 -0.293315D+01
      6   0.416958D+01  0.130765D+01  0.486982D+01  0.572535D+00 -0.845147D+01
               146           147           148           149           150 
      1  -0.120687D+02  0.573573D+01 -0.719166D+01 -0.816312D+01  0.376200D+01
      2   0.145387D+02 -0.335749D+01  0.878729D+01  0.111829D+02 -0.418096D+01
      3  -0.247001D+01 -0.237825D+01 -0.159563D+01 -0.301978D+01  0.418966D+00
      4   0.727250D+01 -0.579466D+01  0.780083D+01  0.525271D+01 -0.207380D+01
      5  -0.191438D+01  0.242468D+01 -0.122038D+01 -0.864280D+00 -0.605358D-01
      6  -0.653652D+01  0.780835D+01 -0.448431D+01 -0.562773D+01  0.631500D+01
               151           152           153           154           155 
      1   0.571946D+01  0.621851D+01 -0.688428D+01 -0.918054D+00 -0.189757D+01
      2  -0.285496D+01 -0.667777D+01  0.328814D+01  0.138814D+01  0.575892D+00
      3  -0.286449D+01  0.459259D+00  0.359614D+01 -0.470083D+00  0.132168D+01
      4  -0.671085D+01 -0.138762D+01  0.247846D+01 -0.160432D+01  0.523506D+01
      5   0.332161D+01 -0.524717D+00 -0.208225D+01 -0.126519D+01  0.531943D+00
      6   0.583011D+01  0.830701D+01 -0.578975D+01  0.161923D+01  0.502407D-01
               156           157           158           159           160 
      1  -0.128496D+01 -0.952377D+00 -0.592605D+01 -0.511927D+01 -0.229059D+01
      2   0.797071D+00 -0.947587D-01  0.819842D+01  0.677188D+01  0.107902D+01
      3   0.487893D+00  0.104714D+01 -0.227237D+01 -0.165261D+01  0.121157D+01
      4   0.184355D+01  0.429517D+01 -0.326797D+01 -0.245241D+01  0.461919D+01
      5   0.370073D+01 -0.117187D+00 -0.264875D+01 -0.299128D+01  0.430993D+01
      6  -0.410812D+00 -0.120678D-01  0.800883D+01  0.114632D+02 -0.112385D+01
               161           162           163           164           165 
      1  -0.997077D+01 -0.109811D+02  0.122321D+02 -0.117545D+01  0.247418D+01
      2   0.127120D+02  0.399176D+01  0.184133D+00 -0.955046D+01 -0.331481D+00
      3  -0.274125D+01  0.698939D+01 -0.124162D+02  0.107259D+02 -0.214270D+01
      4  -0.644981D+01 -0.572245D+01 -0.254525D+02  0.228423D+02 -0.106119D+02
      5  -0.567936D+01 -0.122445D+02  0.106548D+02 -0.684348D+01  0.896248D+01
      6   0.154091D+02  0.267495D+02 -0.100955D+02  0.816767D+01 -0.907464D+01
               166           167           168           169           170 
      1  -0.128366D+01 -0.295316D+01  0.172201D+01  0.368761D+01  0.295888D+01
      2  -0.661041D+01  0.128811D+02 -0.433581D+01 -0.888052D+00 -0.643916D+01
      3   0.789407D+01 -0.992795D+01  0.261380D+01 -0.279956D+01  0.348029D+01
      4   0.171506D+02 -0.181546D+02  0.727904D+01 -0.120342D+02  0.107209D+02
      5  -0.468705D+01  0.608461D+01 -0.473146D+01  0.904706D+01 -0.688442D+01
      6   0.611108D+01 -0.923448D+01  0.867167D+01 -0.774795D+01  0.110896D+02
               171 
      1  -0.167429D+01
      2   0.106786D+01
      3   0.606427D+00
      4  -0.948888D+01
      5   0.798445D+01
      6  -0.850685D+01
 Leave Link  716 at Sun Sep 26 19:55:18 2021, MaxMem=  6442450944 cpu:               0.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.862444D+02  0.216109D+01 -0.132346D+01
      2   0.216109D+01  0.791536D+02  0.179878D+01
      3  -0.132346D+01  0.179878D+01  0.709723D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.158663D+01 -0.235819D+00  0.159428D+01
      2   0.288389D+01 -0.478364D+01  0.225344D+02
      3   0.565304D+01 -0.354475D+02  0.559740D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.758475D+02 -0.174436D+02  0.681259D+01
      2  -0.339531D+02  0.118752D+02 -0.374666D+01
      3  -0.418943D+02  0.556844D+01 -0.306593D+01
      4  -0.242407D+02  0.578802D+02 -0.164101D+02
      5   0.751161D+01 -0.172002D+02  0.313824D+02
      6  -0.514717D+01 -0.157910D+01 -0.101448D+02
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.965825D+00  0.423111D+01 -0.365540D+01  0.365619D+01 -0.107896D+01
      2   0.423111D+01 -0.132011D+01  0.489441D+00 -0.107896D+01 -0.337905D+01
      3  -0.365540D+01  0.489441D+00 -0.229048D+00  0.368231D+00 -0.277203D+00
                 6             7             8             9            10 
      1   0.368231D+00 -0.395966D+01  0.449088D+00 -0.359459D+00  0.500962D+00
      2  -0.277203D+00  0.449088D+00 -0.747832D+00  0.340489D+01 -0.405940D+01
      3   0.270307D+01 -0.359459D+00  0.340489D+01  0.430055D+01  0.216580D+01
                11            12            13            14            15 
      1  -0.405940D+01  0.216580D+01 -0.608145D+01  0.166597D+01 -0.477614D-01
      2   0.190105D+01 -0.898525D-01  0.166597D+01  0.405149D+01 -0.134882D+00
      3  -0.898525D-01  0.759810D+00 -0.477614D-01 -0.134882D+00 -0.219145D+01
                16            17            18            19            20 
      1   0.471608D+01 -0.178162D+00  0.104839D+01 -0.189837D+01  0.500262D+01
      2  -0.178162D+00  0.494129D+00 -0.261696D+01  0.500262D+01 -0.433785D+00
      3   0.104839D+01 -0.261696D+01 -0.726373D+01 -0.780885D+00  0.118594D+00
                21            22            23            24            25 
      1  -0.780885D+00  0.380583D+01 -0.125871D+01  0.277208D+00 -0.411080D+01
      2   0.118594D+00 -0.125871D+01 -0.248885D+01 -0.461596D-01 -0.898901D-01
      3  -0.649487D+00  0.277208D+00 -0.461596D-01  0.130827D+01 -0.845711D+00
                26            27            28            29            30 
      1  -0.898901D-01 -0.845711D+00 -0.158510D-01 -0.202910D+01 -0.448745D+00
      2  -0.157589D+01  0.154952D+01 -0.202910D+01  0.164594D+01  0.891291D+00
      3   0.154952D+01  0.605160D+01 -0.448745D+00  0.891291D+00  0.201990D+01
                31            32            33            34            35 
      1  -0.186073D+01 -0.160501D+00  0.123501D+01 -0.344198D+01  0.402747D+00
      2  -0.160501D+00 -0.107904D+01  0.379799D+00  0.402747D+00 -0.217272D+00
      3   0.123501D+01  0.379799D+00 -0.138442D+00  0.264497D+01 -0.189857D+00
                36            37            38            39            40 
      1   0.264497D+01  0.541626D+01  0.218220D+01 -0.165298D+01  0.171267D+01
      2  -0.189857D+00  0.218220D+01  0.124239D+01 -0.249599D+00  0.980627D+00
      3  -0.404848D+01 -0.165298D+01 -0.249599D+00 -0.280620D+00 -0.678858D+00
                41            42            43            44            45 
      1   0.980627D+00 -0.678858D+00 -0.365934D+01 -0.150623D+01 -0.198481D+01
      2  -0.161048D+01 -0.170284D+01 -0.150623D+01 -0.274405D+01 -0.147572D+01
      3  -0.170284D+01 -0.665857D+00 -0.198481D+01 -0.147572D+01 -0.395843D+01
                46            47            48            49            50 
      1   0.689633D-01  0.329101D+01 -0.311319D+01  0.414017D+01 -0.172558D+01
      2   0.329101D+01 -0.974690D+00  0.339466D+00 -0.172558D+01 -0.546653D+01
      3  -0.311319D+01  0.339466D+00 -0.178178D+01  0.508333D+00 -0.418068D+00
                51            52            53            54            55 
      1   0.508333D+00 -0.513002D+01  0.322876D+00 -0.261955D+01  0.257058D+01
      2  -0.418068D+00  0.322876D+00 -0.577115D+00  0.232957D+01 -0.197454D+01
      3   0.248206D+01 -0.261955D+01  0.232957D+01  0.500974D+01  0.111913D+01
                56            57            58            59            60 
      1  -0.197454D+01  0.111913D+01 -0.720852D+00  0.229078D+01 -0.836302D+00
      2   0.321914D+01 -0.532522D+00  0.229078D+01  0.349931D+01  0.507903D+00
      3  -0.532522D+00  0.238460D+01 -0.836302D+00  0.507903D+00 -0.136581D+01
                61            62            63            64            65 
      1   0.174583D+01 -0.116222D+01  0.240645D+01 -0.515833D+01  0.641525D+00
      2  -0.116222D+01  0.509938D+00 -0.162899D+01  0.641525D+00 -0.198803D+01
      3   0.240645D+01 -0.162899D+01 -0.292645D+01  0.328958D+01 -0.704790D+00
                66            67            68            69            70 
      1   0.328958D+01  0.165983D+01 -0.127359D+01 -0.657656D+00  0.631218D+01
      2  -0.704790D+00 -0.127359D+01  0.211806D+01  0.196445D+01  0.235850D+00
      3  -0.277139D+01 -0.657656D+00  0.196445D+01  0.727211D+00 -0.344506D+01
                71            72            73            74            75 
      1   0.235850D+00 -0.344506D+01  0.717339D+00 -0.648680D+00 -0.100694D+01
      2   0.349736D+01  0.820603D+00 -0.648680D+00  0.365634D+00 -0.119767D-01
      3   0.820603D+00  0.876600D+01 -0.100694D+01 -0.119767D-01  0.904967D+00
                76            77            78            79            80 
      1  -0.937502D+00  0.212743D+00 -0.126518D-01 -0.132334D+01  0.110545D+00
      2   0.212743D+00  0.516286D-01 -0.101877D+01  0.110545D+00 -0.140115D+01
      3  -0.126518D-01 -0.101877D+01 -0.735303D+00  0.344175D+00 -0.254416D+00
                81            82            83            84            85 
      1   0.344175D+00 -0.477983D+00  0.947083D+00  0.737812D+00  0.115676D+01
      2  -0.254416D+00  0.947083D+00 -0.410989D+00  0.746721D-02 -0.262774D+00
      3  -0.719575D+01  0.737812D+00  0.746721D-02 -0.295488D+00  0.479656D-01
                86            87            88            89            90 
      1  -0.262774D+00  0.479656D-01  0.133892D+01 -0.179622D-01  0.367895D-01
      2   0.307354D+00  0.131072D+01 -0.179622D-01  0.190091D+01  0.122035D+01
      3   0.131072D+01  0.146910D+01  0.367895D-01  0.122035D+01  0.763424D+01
                91            92            93            94            95 
      1  -0.833639D+01 -0.374660D+01 -0.563153D+00 -0.289010D+01 -0.209938D+01
      2  -0.374660D+01 -0.279202D+01 -0.355440D+00 -0.209938D+01 -0.206731D+01
      3  -0.563153D+00 -0.355440D+00 -0.127266D+01 -0.124251D+00 -0.339376D+00
                96            97            98            99           100 
      1  -0.124251D+00  0.233878D+01  0.114055D+01 -0.710465D+00 -0.201081D+01
      2  -0.339376D+00  0.114055D+01  0.669385D+00 -0.369231D+00  0.243851D+01
      3  -0.622979D+00 -0.710465D+00 -0.369231D+00 -0.748852D-01 -0.127955D+01
               101           102           103           104           105 
      1   0.243851D+01 -0.127955D+01  0.197582D+01 -0.218852D+01  0.101953D+01
      2  -0.324192D+01  0.136960D+01 -0.218852D+01  0.447874D+01 -0.157612D+01
      3   0.136960D+01 -0.133380D+01  0.101953D+01 -0.157612D+01  0.137496D+01
               106           107           108           109           110 
      1  -0.203463D+01  0.161582D+01 -0.152802D+01 -0.338068D+00  0.708554D+00
      2   0.161582D+01 -0.311632D+01  0.203735D+01  0.708554D+00 -0.926314D+00
      3  -0.152802D+01  0.203735D+01 -0.215115D+01  0.371176D+00 -0.520705D+00
               111           112           113           114           115 
      1   0.371176D+00  0.634810D+00 -0.357776D+00 -0.456658D+00  0.134841D+01
      2  -0.520705D+00 -0.357776D+00  0.148886D+01  0.918529D+00 -0.439321D+00
      3  -0.867075D+00 -0.456658D+00  0.918529D+00  0.118623D+01 -0.888484D+00
               116           117           118           119           120 
      1  -0.439321D+00 -0.888484D+00  0.698929D+01 -0.167253D+01  0.231744D+01
      2   0.286348D+01  0.210449D+01 -0.167253D+01  0.132091D+01 -0.532336D+00
      3   0.210449D+01  0.476751D+01  0.231744D+01 -0.532336D+00  0.183383D+01
               121           122           123           124           125 
      1  -0.332795D+01  0.167983D+01 -0.721415D+00  0.447403D+01 -0.708242D+00
      2   0.167983D+01 -0.835448D+00  0.744740D+00 -0.708242D+00  0.111355D+01
      3  -0.721415D+00  0.744740D+00 -0.108951D+01  0.226495D+01 -0.873065D+00
               126           127           128           129           130 
      1   0.226495D+01  0.104090D+01 -0.479329D+00 -0.867765D+00 -0.129889D+01
      2  -0.873065D+00 -0.479329D+00  0.226072D+00  0.114089D+00  0.603550D+00
      3   0.163211D+01 -0.867765D+00  0.114089D+00  0.929066D+00  0.473177D+00
               131           132           133           134           135 
      1   0.603550D+00  0.473177D+00 -0.236742D+01  0.168575D+00  0.243531D+01
      2  -0.293239D+00 -0.100078D+01  0.168575D+00 -0.147027D+01 -0.953926D+00
      3  -0.100078D+01 -0.159540D+01  0.243531D+01 -0.953926D+00 -0.694064D+01
               136           137           138           139           140 
      1   0.857931D+00  0.945321D+00  0.298555D+00  0.257479D+01  0.218414D+01
      2   0.945321D+00  0.134488D+01 -0.472480D-01  0.218414D+01  0.757423D+01
      3   0.298555D+00 -0.472480D-01  0.312238D+00 -0.153407D+00 -0.599250D-01
               141           142           143           144           145 
      1  -0.153407D+00  0.604355D+00  0.144549D-01  0.695230D+00 -0.520952D+01
      2  -0.599250D-01  0.144549D-01  0.215867D+00  0.664164D+00 -0.195381D+01
      3   0.952153D+00  0.695230D+00  0.664164D+00 -0.385228D+00  0.163572D+01
               146           147           148           149           150 
      1  -0.195381D+01  0.163572D+01 -0.143987D+01 -0.162381D+01  0.631362D+00
      2  -0.290611D+01  0.909052D+00 -0.162381D+01 -0.172304D+01  0.834828D+00
      3   0.909052D+00 -0.142103D+01  0.631362D+00  0.834828D+00 -0.949419D+00
               151           152           153           154           155 
      1   0.196504D+01  0.771258D+00 -0.116568D+01 -0.937471D-01 -0.828997D+00
      2   0.771258D+00  0.159972D+01 -0.132725D+01 -0.828997D+00  0.224871D+00
      3  -0.116568D+01 -0.132725D+01  0.112495D+01 -0.455317D+00  0.230377D-01
               156           157           158           159           160 
      1  -0.455317D+00 -0.609282D+00  0.155087D+00 -0.171806D-01 -0.108092D+01
      2   0.230377D-01  0.155087D+00 -0.150087D+01 -0.139997D+01  0.119152D+00
      3   0.151622D+00 -0.171806D-01 -0.139997D+01 -0.157460D+01  0.203372D+00
               161           162           163           164           165 
      1   0.119152D+00  0.203372D+00  0.441102D+01 -0.299495D+01  0.188870D+01
      2  -0.321425D+01 -0.265496D+01 -0.299495D+01  0.350308D+01 -0.121757D+01
      3  -0.265496D+01 -0.588091D+01  0.188870D+01 -0.121757D+01  0.160632D+01
               166           167           168           169           170 
      1  -0.215026D+01  0.225688D+01 -0.854678D+00  0.226449D+01 -0.124888D+01
      2   0.225688D+01 -0.312579D+01  0.131314D+01 -0.124888D+01  0.219981D+01
      3  -0.854678D+00  0.131314D+01 -0.127428D+01  0.146761D+01 -0.178656D+01
               171 
      1   0.146761D+01
      2  -0.178656D+01
      3   0.153895D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.675097D+01  0.474841D+00 -0.822698D-01  0.150265D+00 -0.355008D+01
      2  -0.431576D+01 -0.105754D+00  0.217688D+01 -0.248924D+00  0.363186D+00
      3  -0.784059D+01 -0.118617D+02  0.751442D+01 -0.548190D+01  0.624642D+01
                 6             7             8             9            10 
      1   0.404867D+01 -0.632926D+00  0.107237D+02  0.952743D+01 -0.265217D-01
      2   0.275229D+01 -0.124281D+01  0.353863D+01  0.468303D+01  0.341023D+01
      3  -0.546716D+00  0.807581D+01 -0.603817D+00 -0.353853D+01  0.555522D+01
                11            12            13            14            15 
      1   0.578050D-01  0.250370D+00 -0.525635D+00  0.227986D+01 -0.341512D+01
      2  -0.789904D-01  0.330100D+01 -0.104086D+01 -0.261420D+00 -0.284897D+01
      3  -0.419764D+01 -0.480665D+00  0.228125D+01 -0.625659D+01  0.400197D+00
                16            17            18            19            20 
      1   0.172856D+00  0.326201D+01 -0.261491D+01 -0.158626D+01 -0.149438D+01
      2  -0.323798D+01 -0.339100D+01 -0.888627D+01  0.229320D+01 -0.890967D+00
      3   0.160193D+01 -0.437341D+00  0.328018D+01  0.422392D+00 -0.390360D+01
                21            22            23            24            25 
      1  -0.235885D+00  0.169331D+00  0.385580D+01 -0.127030D+01  0.417432D+00
      2   0.236435D+01  0.378372D+00 -0.257466D+01  0.108441D+01 -0.741633D+01
      3   0.957864D+00  0.167413D+01 -0.324433D+01  0.125898D+01 -0.318627D+01
                26            27            28            29            30 
      1   0.404129D+01 -0.340695D+01  0.106579D+00  0.217633D+01  0.241222D+01
      2  -0.704004D-02  0.382575D+00 -0.583520D+01  0.802778D+00 -0.249663D+01
      3   0.151195D+01 -0.679480D+00 -0.927223D+01  0.517644D+01 -0.153155D+01
                31            32            33            34            35 
      1  -0.229569D+00 -0.619280D+01 -0.585755D+01  0.210964D+01 -0.262639D+01
      2   0.334343D+01  0.221700D+01 -0.195538D+01 -0.286287D+01 -0.694958D+00
      3   0.142584D+02  0.849859D+01 -0.219265D+01 -0.765368D+01 -0.751717D+01
                36            37            38            39            40 
      1   0.495659D+01 -0.224431D+01  0.591347D+00 -0.853718D+00 -0.793761D+00
      2   0.943679D+01  0.632986D+01  0.208063D+01  0.168288D+01 -0.690027D+00
      3  -0.148635D+01  0.226309D+01 -0.857652D+00  0.845071D+00  0.249623D+01
                41            42            43            44            45 
      1   0.188751D+01 -0.219879D+01  0.238803D+01  0.544901D+01 -0.281754D+01
      2   0.322149D+01  0.149720D+01 -0.530960D+01  0.781193D+00  0.773647D+01
      3  -0.494742D+01 -0.258429D+01  0.272652D+01 -0.194278D+01 -0.173726D+01
                46            47            48            49            50 
      1   0.483876D+00  0.627474D+00  0.543505D-01  0.149139D+01  0.203590D+01
      2  -0.100446D+02  0.137034D+01 -0.436661D+01  0.238396D+01 -0.153161D+01
      3  -0.851641D+01  0.213197D+01 -0.190402D+01  0.104459D+02  0.172299D+02
                51            52            53            54            55 
      1  -0.271513D+01  0.101232D+01  0.991580D+00 -0.205184D+01 -0.123890D+01
      2   0.689710D+01 -0.121486D+02  0.639677D+01  0.134997D+02  0.141855D+01
      3   0.515990D+00 -0.353859D+01  0.154333D+01 -0.762478D+01  0.677682D+01
                56            57            58            59            60 
      1   0.281004D+01 -0.738066D+01  0.185109D+01 -0.385185D+01 -0.862340D+00
      2   0.601504D+00  0.421994D+01  0.497520D+00  0.168231D+01  0.148913D+00
      3  -0.102514D+02  0.232827D+01  0.274120D+01  0.588259D+01 -0.208817D+01
                61            62            63            64            65 
      1  -0.671951D+01  0.876253D+01  0.690554D+01  0.520156D-01 -0.385520D+01
      2  -0.662592D+00  0.297930D+00 -0.913163D+00  0.342092D+00  0.137499D+01
      3   0.297447D+01 -0.264911D+01  0.717076D+01  0.183379D+01 -0.755136D+01
                66            67            68            69            70 
      1   0.674861D-01 -0.398207D+00  0.140955D+01 -0.948354D+00 -0.117411D+01
      2   0.822047D+01  0.120372D+00 -0.455264D+01 -0.116994D+01 -0.338906D+01
      3  -0.441761D+00 -0.231702D+01  0.396181D+00  0.430814D+01  0.441766D+01
                71            72            73            74            75 
      1   0.711731D+01 -0.844492D+00  0.949809D+00 -0.426195D+00 -0.383230D-01
      2  -0.206178D+01 -0.161158D+02  0.718412D+00 -0.282435D+00  0.330402D+00
      3   0.778281D+01  0.236329D+01  0.180301D+00 -0.841911D+00 -0.639556D+00
                76            77            78            79            80 
      1  -0.946672D-01  0.762929D+00  0.291953D-01 -0.296584D+00  0.372948D+01
      2  -0.727766D+00  0.150763D+00 -0.334595D+00 -0.357828D+01  0.115637D+00
      3   0.124255D+01  0.130866D+00 -0.953750D-01 -0.490316D-02  0.209731D+00
                81            82            83            84            85 
      1   0.365517D+01  0.107131D+01 -0.598147D+00 -0.422979D-01 -0.279025D+00
      2   0.254725D+00  0.176234D+01 -0.539273D+00  0.600136D-01 -0.133292D+01
      3  -0.278711D+00 -0.126127D+01 -0.625483D+00 -0.131373D+00  0.135606D+01
                86            87            88            89            90 
      1   0.105128D+01 -0.192840D+00 -0.448609D+00  0.414881D+01  0.193951D+01
      2   0.201587D+01  0.176928D+01 -0.393432D+01  0.197447D+01  0.931757D+01
      3  -0.461278D+00 -0.143174D+01  0.268296D+00 -0.211033D+01 -0.140289D+01
                91            92            93            94            95 
      1   0.308187D+01  0.197680D+01 -0.126205D+01  0.177039D+01  0.149660D+01
      2  -0.566208D+01 -0.259950D+01  0.344175D+01 -0.269484D+01 -0.148898D+01
      3   0.499435D-01 -0.425997D+01 -0.662366D+00 -0.874448D+00 -0.292625D+01
                96            97            98            99           100 
      1  -0.576854D+00 -0.106074D+01 -0.216444D+00  0.724635D+00  0.254759D+01
      2   0.159974D+01  0.210571D+01  0.108422D+01 -0.147194D+01 -0.173315D+01
      3   0.192800D+00  0.532432D+00  0.139522D+01 -0.335149D+00 -0.601498D+01
               101           102           103           104           105 
      1  -0.237778D+01  0.404562D+01 -0.230613D+01  0.240845D+01 -0.368658D+01
      2   0.361096D+00  0.543719D+00  0.736515D+00 -0.435783D+00 -0.206542D+00
      3   0.459125D+01 -0.325606D+01  0.684390D+01 -0.503558D+01  0.283429D+01
               106           107           108           109           110 
      1   0.346823D+01 -0.281407D+01  0.446886D+01 -0.121635D+01  0.868768D+00
      2  -0.166111D+01  0.336237D+00 -0.168377D-01  0.700007D+00  0.533132D-01
      3  -0.594884D+01  0.382650D+01 -0.408926D+01 -0.132442D+01  0.395641D+00
               111           112           113           114           115 
      1   0.313026D+01  0.886401D+00 -0.286942D+01 -0.333267D+01  0.290165D+01
      2  -0.277316D+00  0.286235D+00  0.213110D+00 -0.126705D+00 -0.250819D+01
      3   0.921934D+00  0.155327D+01 -0.140630D+01 -0.120832D+01  0.390382D+01
               116           117           118           119           120 
      1  -0.343562D+01 -0.123138D+02 -0.256264D+00  0.457008D+00  0.289801D+00
      2   0.178441D+00  0.865795D+00  0.695686D+01 -0.196005D+01  0.775663D+01
      3  -0.141802D+01 -0.324709D+01  0.581642D+01 -0.652449D+01  0.241504D+01
               121           122           123           124           125 
      1  -0.130764D+00 -0.487274D+00 -0.662914D+00 -0.138099D+00  0.144784D+01
      2  -0.210276D+01  0.230763D+01 -0.432962D+01  0.547231D+01 -0.283488D+01
      3  -0.401563D+01  0.363432D+01 -0.226439D+01  0.280851D+01 -0.450090D+01
               126           127           128           129           130 
      1   0.832470D-01  0.430434D+00 -0.230901D+00 -0.457666D+00 -0.197264D-01
      2   0.565045D+01 -0.228901D+01  0.173126D+00  0.372484D+01  0.283421D+00
      3   0.315847D+01  0.160039D+01 -0.164522D+01 -0.668804D+00 -0.796879D+00
               131           132           133           134           135 
      1   0.909764D+00 -0.209599D+00 -0.585884D+00  0.353904D+01  0.193308D+01
      2  -0.256317D+01 -0.450055D+01  0.299204D+01 -0.291436D+01 -0.194346D+02
      3   0.108556D+01  0.250509D+01 -0.543701D+00  0.483865D+01  0.380479D+01
               136           137           138           139           140 
      1  -0.256293D+00 -0.419956D+00 -0.533973D+00 -0.264499D+00 -0.161379D+01
      2   0.102125D+01 -0.111057D+00  0.130194D+01 -0.809909D-01  0.297874D+00
      3  -0.212815D+01 -0.367034D+01  0.257234D+00 -0.870460D+00 -0.224458D+02
               141           142           143           144           145 
      1  -0.251878D+01 -0.627756D+00  0.621564D+00  0.207029D+00  0.287732D+01
      2   0.337821D+01  0.410904D+00  0.170183D+01 -0.103870D+01  0.464289D+01
      3   0.408586D-01  0.412977D+00 -0.529500D+00 -0.102194D+01  0.159835D+02
               146           147           148           149           150 
      1  -0.477057D-01 -0.366429D+01  0.552898D+00  0.988822D+00 -0.254082D+01
      2   0.113144D+01 -0.222904D+00  0.112392D+01  0.146480D+01 -0.359276D+00
      3   0.431741D+01 -0.448867D+01  0.619100D+01  0.428969D+01 -0.229544D+01
               151           152           153           154           155 
      1  -0.258008D+01 -0.741916D+00  0.184522D+01 -0.106533D+01 -0.263250D-02
      2  -0.336610D+01 -0.127575D+01  0.897546D+00 -0.538222D+00  0.182556D+00
      3  -0.559556D+01 -0.230424D+01  0.376076D+01  0.155403D+01  0.398520D+00
               156           157           158           159           160 
      1   0.138537D+00  0.388577D-02 -0.287258D+01 -0.508169D+01  0.320276D+00
      2   0.787380D+00 -0.301446D+00 -0.132562D+01 -0.139910D+01 -0.240543D+01
      3   0.705770D+00  0.230568D+01  0.109743D+01  0.142377D+01  0.306169D+01
               161           162           163           164           165 
      1  -0.305346D+01 -0.140171D+02  0.304039D+01 -0.587527D+00  0.416249D+01
      2  -0.259146D+01 -0.601995D+01  0.159814D+00 -0.665488D+00  0.293894D+01
      3   0.345217D+01  0.270425D+01 -0.675876D+01 -0.402678D+00 -0.264093D+01
               166           167           168           169           170 
      1  -0.117110D+01  0.145306D+01 -0.349520D+01  0.255475D+01 -0.136406D+01
      2   0.667875D-01  0.799843D+00 -0.189646D+01 -0.384936D+00 -0.171708D+01
      3   0.409398D+01 -0.685053D+00  0.564847D+00 -0.431256D+01 -0.547142D+00
               171 
      1   0.272053D+01
      2   0.183469D+01
      3  -0.801060D+00
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.925771D+01  0.824186D+01 -0.765917D+01  0.594227D+01 -0.123985D+02
      2  -0.129748D+02 -0.112037D+01  0.325334D+01 -0.103988D+00  0.176491D+02
      3   0.371708D+01 -0.712148D+01  0.440583D+01 -0.583829D+01 -0.525052D+01
      4   0.653713D+01 -0.186759D+02  0.145905D+02 -0.160609D+02 -0.128953D+01
      5  -0.716923D+01  0.739097D+01 -0.476202D+01  0.519044D+01 -0.182862D+01
      6   0.179518D+02 -0.237351D+01  0.943775D+00 -0.211185D+01  0.301763D+01
                 6             7             8             9            10 
      1   0.105440D+01 -0.864524D+01  0.188250D+01  0.683994D+01 -0.121255D+02
      2   0.904121D+00  0.267580D+01  0.142410D+01 -0.100644D+02  0.887105D+01
      3  -0.195852D+01  0.596944D+01 -0.330660D+01  0.322444D+01  0.325449D+01
      4  -0.237977D+01  0.139613D+02 -0.409103D+01  0.800133D+01 -0.994074D+01
      5   0.629820D+01 -0.551012D+01  0.788698D+01  0.903403D+01  0.862118D+01
      6  -0.113908D+02  0.186596D+01 -0.160430D+02 -0.160312D+02 -0.293805D+01
                11            12            13            14            15 
      1  -0.104981D+02  0.630787D+01 -0.126499D+02  0.122358D+02  0.215908D+01
      2   0.496279D+01 -0.513850D+01  0.718158D+01 -0.119549D+02  0.107854D+01
      3   0.553533D+01 -0.116937D+01  0.546832D+01 -0.280976D+00 -0.323762D+01
      4   0.630217D+01 -0.698139D+00  0.756632D+01  0.744915D+01 -0.954175D-01
      5  -0.244993D+00  0.138703D+01 -0.788753D+00  0.186743D+00 -0.636502D+01
      6   0.748156D+00 -0.767422D+00  0.993731D+00 -0.473559D+00  0.334287D+00
                16            17            18            19            20 
      1   0.113512D+02  0.165163D+01  0.667904D+01 -0.121729D+02 -0.410819D+01
      2  -0.526727D+01  0.262147D+01  0.649763D+01  0.101290D+02  0.410433D+01
      3  -0.608397D+01 -0.427310D+01 -0.131767D+02  0.204390D+01  0.386713D-02
      4  -0.158020D+01 -0.882466D-01 -0.616001D+01 -0.206157D+01 -0.201785D-01
      5   0.655919D+01 -0.619897D+01 -0.173452D+02 -0.377339D+01 -0.493583D+00
      6  -0.824091D+00  0.447822D+01 -0.179205D+01 -0.189947D+00 -0.159410D+01
                21            22            23            24            25 
      1  -0.143249D+01  0.422599D+01  0.590270D+01  0.126589D+01 -0.331906D+01
      2  -0.266367D+00 -0.476159D+01 -0.151623D+02  0.215755D+01 -0.396890D+00
      3   0.169886D+01  0.535600D+00  0.925956D+01 -0.342345D+01  0.371595D+01
      4   0.113374D+00 -0.109076D+02 -0.317490D+01 -0.409645D+00  0.339900D+01
      5   0.160714D+01  0.820761D+00 -0.700270D+00  0.178688D+01  0.546490D+00
      6   0.223453D+00  0.103236D+00  0.732550D+00 -0.167312D+01  0.114388D+01
                26            27            28            29            30 
      1   0.406662D+01  0.527004D+01 -0.535109D+00  0.463661D+01 -0.787542D+00
      2  -0.208754D+01  0.893975D+01  0.663165D+01 -0.126971D+01 -0.426442D+01
      3  -0.197907D+01 -0.142098D+02 -0.609654D+01 -0.336690D+01  0.505197D+01
      4  -0.903466D+00  0.702718D+00  0.570050D+01 -0.206959D+01 -0.650763D+01
      5   0.159186D+01  0.235809D+01  0.574202D+01 -0.517489D+01 -0.169458D+02
      6   0.283826D+01  0.493486D+01 -0.315783D+01  0.623479D+00 -0.325100D+01
                31            32            33            34            35 
      1   0.964581D+01  0.215216D+01 -0.251658D+01  0.123504D+02  0.110700D+01
      2  -0.508121D+01  0.867226D-01  0.499173D+01 -0.752201D+01 -0.683516D+01
      3  -0.456460D+01 -0.223888D+01 -0.247515D+01 -0.482841D+01  0.572815D+01
      4   0.456866D+01 -0.378346D+01 -0.915606D+00 -0.933551D+01  0.474273D+01
      5  -0.117382D+02  0.271284D+00 -0.549485D+01 -0.232332D+02 -0.153385D+01
      6  -0.149394D+01 -0.710351D+01  0.686925D+00 -0.309604D+01 -0.708450D+01
                36            37            38            39            40 
      1  -0.527941D+01 -0.188647D+02 -0.100037D+02  0.678970D+01 -0.127673D+02
      2   0.111355D+02  0.295158D+01  0.304739D+01 -0.496906D+01  0.443973D+01
      3  -0.585609D+01  0.159131D+02  0.695630D+01 -0.182063D+01  0.832754D+01
      4   0.102081D+01 -0.154944D+02 -0.436517D+01  0.356504D+01  0.201502D+00
      5   0.167246D+02  0.708687D+01  0.106758D+01  0.102044D+02  0.473246D+01
      6  -0.273109D+01  0.206575D+01  0.247280D+01  0.163225D+01  0.291669D+01
                41            42            43            44            45 
      1  -0.126217D+02 -0.241028D+01  0.138082D+02  0.133058D+01 -0.322466D+01
      2   0.128642D+02  0.123199D+01 -0.974770D+01  0.209762D+00 -0.914871D+01
      3  -0.242566D+00  0.117829D+01 -0.406053D+01 -0.154034D+01  0.123734D+02
      4   0.691194D+01  0.763138D+01  0.112743D+02  0.995545D+01  0.491702D+01
      5   0.699429D+01  0.584545D+01  0.179826D+02  0.800789D+01  0.211878D+02
      6   0.741546D+01  0.833826D+01  0.432149D+01  0.108252D+02  0.842374D+01
                46            47            48            49            50 
      1   0.588520D-01  0.193948D+02 -0.198630D+02  0.225002D+02 -0.687595D+01
      2  -0.686721D+00 -0.119545D+02  0.978420D+01 -0.154214D+02 -0.170746D+01
      3   0.627869D+00 -0.744027D+01  0.100788D+02 -0.707875D+01  0.858340D+01
      4   0.191669D+02 -0.511434D+01  0.198433D+01 -0.961978D+01 -0.260651D+02
      5  -0.217270D+02  0.266750D+01 -0.103827D+02  0.363522D+01 -0.404947D+01
      6   0.216997D+00  0.106824D+00  0.100657D+01 -0.646189D+00 -0.837000D-01
                51            52            53            54            55 
      1   0.512006D+01 -0.268329D+02  0.395535D+01 -0.839304D+01  0.142050D+02
      2  -0.546679D+00  0.117114D+02 -0.160528D+00  0.123979D+02 -0.114774D+02
      3  -0.457338D+01  0.151215D+02 -0.379482D+01 -0.400481D+01 -0.272757D+01
      4  -0.240406D+01  0.318619D+01 -0.163864D+01  0.124034D+02  0.862988D+01
      5   0.141799D+02 -0.168506D+02  0.131252D+02  0.250109D+02 -0.102490D+01
      6   0.785808D+00  0.153288D+01 -0.109983D+01 -0.146389D+01  0.558111D+01
                56            57            58            59            60 
      1  -0.712314D+01  0.889947D+00 -0.628726D+01 -0.137193D+02 -0.693857D+00
      2   0.126994D+02 -0.161361D+01  0.122450D+02  0.266837D+02  0.219717D+01
      3  -0.557626D+01  0.723663D+00 -0.595772D+01 -0.129644D+02 -0.150331D+01
      4  -0.393463D+01  0.432185D+01  0.452485D+01  0.139220D+02 -0.291526D+01
      5   0.175573D+01  0.154489D+01  0.175534D+01 -0.188836D+01  0.182580D+01
      6  -0.468779D+01  0.126933D+02 -0.477169D+01  0.375441D+01 -0.129868D+01
                61            62            63            64            65 
      1   0.297525D+01  0.110947D+01  0.453006D+01  0.263687D+02 -0.122228D+01
      2  -0.294652D+01  0.215931D+01 -0.682166D+01 -0.194613D+02 -0.165707D+01
      3  -0.287319D-01 -0.326878D+01  0.229161D+01 -0.690733D+01  0.287935D+01
      4   0.465022D+01 -0.341915D+01  0.104768D+02 -0.709312D+01  0.110158D+02
      5   0.298527D+01  0.357394D+01 -0.155208D+01 -0.203226D+02  0.485704D+01
      6   0.127980D+02 -0.555503D+01 -0.119433D+02  0.156676D+01 -0.347445D+01
                66            67            68            69            70 
      1  -0.907370D+01 -0.663573D+01 -0.157525D+01  0.751193D+00 -0.157808D+02
      2   0.116071D+02  0.468109D+01  0.390461D+01 -0.111309D+01  0.158979D+02
      3  -0.253338D+01  0.195464D+01 -0.232935D+01  0.361894D+00 -0.117032D+00
      4   0.547563D+01  0.103736D+02 -0.580416D+01 -0.847458D+01  0.426537D+01
      5   0.231701D+02  0.465982D+01 -0.969506D+01 -0.246543D+01  0.271480D+02
      6  -0.809309D-01 -0.321299D+01  0.259031D+01  0.818693D+01 -0.159832D+01
                71            72            73            74            75 
      1  -0.379724D+01 -0.298627D+01  0.954170D+00  0.593988D-01  0.109180D+01
      2   0.562214D+01 -0.211011D+02 -0.389537D+01  0.281537D-01  0.912529D+00
      3  -0.182490D+01  0.240873D+02  0.294120D+01 -0.875526D-01 -0.200433D+01
      4  -0.103870D+02 -0.711082D+01  0.307415D+00  0.142496D+01 -0.620841D+00
      5  -0.401929D+01 -0.398075D+02 -0.125229D+01  0.193753D+00  0.524066D+01
      6   0.945273D+01  0.575891D+00 -0.924472D+00 -0.745658D+00  0.536175D+00
                76            77            78            79            80 
      1   0.307884D+00 -0.349846D+01 -0.831570D+00  0.243517D+00  0.850422D+00
      2   0.935061D-01  0.731402D+00 -0.198440D+01  0.133084D+01 -0.279650D+01
      3  -0.401390D+00  0.276706D+01  0.281596D+01 -0.157436D+01  0.194608D+01
      4   0.161676D+01 -0.207273D+00 -0.296532D+00 -0.709087D+00 -0.109325D+00
      5   0.189002D+00 -0.686355D+00 -0.729159D+00  0.418667D+01  0.760871D-01
      6  -0.211866D+00  0.388148D+00  0.500578D+01  0.149662D+00  0.391809D+01
                81            82            83            84            85 
      1  -0.151176D+02  0.176759D+01  0.221261D+01  0.255311D+01  0.274025D+01
      2  -0.140886D+02 -0.395455D+01 -0.945300D+00 -0.475896D+00 -0.168552D+01
      3   0.292061D+02  0.218696D+01 -0.126731D+01 -0.207722D+01 -0.105473D+01
      4   0.675305D+00  0.206755D+01  0.674495D+00  0.462303D+00  0.102748D+01
      5  -0.192251D+01  0.115514D+01  0.658493D+00  0.477538D+01  0.516822D+00
      6  -0.552497D+01  0.726436D+00 -0.263962D+00 -0.397849D+00  0.168164D+00
                86            87            88            89            90 
      1  -0.504612D+01 -0.237241D+01  0.360388D+01 -0.149807D+01 -0.153510D+02
      2   0.153776D+01 -0.160949D+01 -0.228324D+01 -0.304890D+01 -0.142209D+02
      3   0.350836D+01  0.398190D+01 -0.132064D+01  0.454698D+01  0.295720D+02
      4   0.666710D+00  0.287450D+01  0.620813D+00  0.357157D+01  0.339404D+01
      5   0.317135D+01  0.344666D+01  0.365979D+01  0.302428D+01  0.175448D+02
      6   0.281622D+01  0.663593D+01  0.205450D+00  0.444876D+01  0.277867D+01
                91            92            93            94            95 
      1   0.425987D+02  0.160129D+02  0.998196D+00  0.972814D+01  0.674299D+01
      2  -0.179659D+02 -0.495757D+01 -0.153956D+01 -0.150735D+01  0.766498D+00
      3  -0.246328D+02 -0.110553D+02  0.541366D+00 -0.822079D+01 -0.750949D+01
      4   0.251525D+02  0.159126D+02  0.167823D+01  0.147310D+02  0.121853D+02
      5   0.792729D+01  0.367662D+01  0.619271D+01  0.243782D+01  0.239903D+01
      6   0.164405D+01  0.179158D+01  0.178028D+01  0.142223D+01  0.129494D+01
                96            97            98            99           100 
      1   0.626480D+00 -0.113667D+02 -0.484197D+01  0.253323D+01 -0.262357D+01
      2  -0.852666D+00  0.340768D+01  0.617377D+00 -0.110670D+01  0.722421D+01
      3   0.226186D+00  0.795899D+01  0.422459D+01 -0.142653D+01 -0.460064D+01
      4   0.757538D+00 -0.789220D+01 -0.501274D+01  0.291629D+01 -0.101899D+02
      5   0.284694D+01  0.422129D+01  0.197865D+01 -0.121328D+00  0.360431D+01
      6   0.185884D+01  0.227124D+01  0.181258D+01 -0.385641D+00 -0.745029D+01
               101           102           103           104           105 
      1   0.767230D+01 -0.295620D+01  0.490315D+01 -0.121261D+02  0.451407D+01
      2  -0.139557D+02  0.446134D+01 -0.942417D+01  0.204848D+02 -0.710757D+01
      3   0.628344D+01 -0.150515D+01  0.452102D+01 -0.835869D+01  0.259349D+01
      4   0.139994D+02 -0.679283D+01  0.112487D+02 -0.115442D+02  0.516470D+01
      5  -0.376346D+01  0.411057D+01 -0.201790D+01  0.304282D+01 -0.181740D+01
      6   0.895340D+01 -0.812372D+01  0.661368D+01 -0.106720D+02  0.882598D+01
               106           107           108           109           110 
      1  -0.383149D+01  0.818779D+01 -0.669820D+01 -0.162356D+01  0.275038D+01
      2   0.461281D+01 -0.102907D+02  0.538093D+01  0.217085D+01 -0.426085D+01
      3  -0.781317D+00  0.210293D+01  0.131728D+01 -0.547281D+00  0.151046D+01
      4  -0.811905D+01  0.770159D+01 -0.693109D+01 -0.139349D+01  0.452015D+01
      5   0.394729D+01 -0.329052D+01  0.376436D+01 -0.943925D+00  0.692019D+00
      6  -0.839740D+01  0.127453D+02 -0.115295D+02  0.168024D+01 -0.318846D+01
               111           112           113           114           115 
      1   0.144724D+01  0.865111D+00 -0.492420D+01 -0.285867D+01  0.941384D+00
      2  -0.197852D+01 -0.160888D+01  0.698519D+01  0.414342D+01 -0.135412D+01
      3   0.531274D+00  0.743764D+00 -0.206099D+01 -0.128475D+01  0.412731D+00
      4   0.170566D+01  0.365221D+01 -0.231451D+01 -0.205894D+01  0.423924D+01
      5   0.197377D+01  0.285041D+00 -0.907700D+00 -0.986139D+00  0.174634D+01
      6  -0.488737D+01 -0.237999D+01  0.510435D+01  0.770136D+01 -0.454022D+01
               116           117           118           119           120 
      1  -0.903798D+01 -0.943715D+01  0.520252D+02 -0.108060D+02  0.158541D+02
      2   0.104329D+02  0.434917D+01 -0.278308D+02  0.538610D+01 -0.910319D+01
      3  -0.139493D+01  0.508798D+01 -0.241944D+02  0.541993D+01 -0.675093D+01
      4  -0.324298D+01 -0.348813D+01 -0.112752D+02  0.107327D+02 -0.359812D+01
      5  -0.102006D+01 -0.191284D+01  0.185783D+02 -0.406976D+01  0.148076D+02
      6   0.116905D+02  0.224210D+02 -0.344977D+00  0.607430D+00 -0.339102D+00
               121           122           123           124           125 
      1  -0.203413D+02  0.794516D+01 -0.432834D+01  0.260858D+02 -0.378977D+01
      2   0.105671D+02 -0.202419D+01  0.203347D+01 -0.154059D+02  0.194768D+01
      3   0.977424D+01 -0.592098D+01  0.229487D+01 -0.106799D+02  0.184208D+01
      4   0.128293D+02 -0.712595D+01  0.509286D+01 -0.510656D+01  0.727882D+01
      5  -0.619319D+01  0.534065D+01 -0.785915D+01  0.184764D+02 -0.592024D+01
      6   0.127223D+01 -0.164098D+01  0.193360D+01 -0.922639D+00  0.222133D+01
               126           127           128           129           130 
      1   0.110077D+02  0.668179D+01 -0.304840D+01 -0.480295D+01 -0.698364D+01
      2  -0.988237D+01 -0.593975D+01  0.215842D+01  0.413783D+01  0.464736D+01
      3  -0.112532D+01 -0.742044D+00  0.889978D+00  0.665127D+00  0.233628D+01
      4  -0.527421D+01 -0.287927D+01  0.253491D+01  0.102286D+01  0.458707D+01
      5   0.131967D+02 -0.590373D+01  0.126274D+01  0.104744D+02  0.358804D+01
      6  -0.113088D+01  0.789125D+00 -0.104055D+00  0.441615D-02 -0.163864D+01
               131           132           133           134           135 
      1   0.123181D+00 -0.270503D+00 -0.113010D+02 -0.986168D+00  0.984038D+00
      2  -0.121316D+00 -0.215300D+01  0.104206D+02 -0.107311D+01 -0.169932D+02
      3  -0.186457D-02  0.242350D+01  0.880393D+00  0.205928D+01  0.160092D+02
      4  -0.174409D+01 -0.567869D+01  0.128799D+01 -0.813467D+01 -0.607056D+01
      5  -0.522863D+01 -0.883261D+01  0.187027D+02 -0.581515D+01 -0.390878D+02
      6   0.246324D+01  0.442168D+01 -0.101477D+01  0.482938D+01  0.217167D+01
               136           137           138           139           140 
      1   0.484993D+01  0.385214D+01  0.195346D+01  0.127934D+02  0.195685D+01
      2  -0.270363D+00  0.729689D+00 -0.103299D+01 -0.346193D+01  0.125518D+02
      3  -0.457957D+01 -0.458182D+01 -0.920478D+00 -0.933144D+01 -0.145086D+02
      4   0.654436D+01  0.108664D+02 -0.340353D+00  0.166586D+02  0.402491D+02
      5   0.162203D+01 -0.451073D+00  0.248624D+01 -0.104815D+01  0.100674D+01
      6  -0.288968D+00 -0.553083D+00  0.704256D+00  0.390145D-01 -0.951396D+00
               141           142           143           144           145 
      1  -0.772889D+00  0.348332D+01 -0.595969D+00  0.868168D+00 -0.714368D+01
      2   0.772163D+00 -0.158712D+01  0.463441D+00 -0.935810D+00  0.741009D+01
      3   0.725968D-03 -0.189620D+01  0.132528D+00  0.676411D-01 -0.266410D+00
      4   0.312213D-01 -0.159968D-01  0.893590D+00  0.325995D+01  0.154393D+02
      5   0.610319D+01  0.499774D+01  0.378276D+01 -0.205309D+01 -0.293315D+01
      6   0.416958D+01  0.130765D+01  0.486982D+01  0.572535D+00 -0.845147D+01
               146           147           148           149           150 
      1  -0.120687D+02  0.573573D+01 -0.719166D+01 -0.816312D+01  0.376200D+01
      2   0.145387D+02 -0.335749D+01  0.878729D+01  0.111829D+02 -0.418096D+01
      3  -0.247001D+01 -0.237825D+01 -0.159563D+01 -0.301978D+01  0.418966D+00
      4   0.727250D+01 -0.579466D+01  0.780083D+01  0.525271D+01 -0.207380D+01
      5  -0.191438D+01  0.242468D+01 -0.122038D+01 -0.864280D+00 -0.605358D-01
      6  -0.653652D+01  0.780835D+01 -0.448431D+01 -0.562773D+01  0.631500D+01
               151           152           153           154           155 
      1   0.571946D+01  0.621851D+01 -0.688428D+01 -0.918054D+00 -0.189757D+01
      2  -0.285496D+01 -0.667777D+01  0.328814D+01  0.138814D+01  0.575892D+00
      3  -0.286449D+01  0.459259D+00  0.359614D+01 -0.470083D+00  0.132168D+01
      4  -0.671085D+01 -0.138762D+01  0.247846D+01 -0.160432D+01  0.523506D+01
      5   0.332161D+01 -0.524717D+00 -0.208225D+01 -0.126519D+01  0.531943D+00
      6   0.583011D+01  0.830701D+01 -0.578975D+01  0.161923D+01  0.502407D-01
               156           157           158           159           160 
      1  -0.128496D+01 -0.952377D+00 -0.592605D+01 -0.511927D+01 -0.229059D+01
      2   0.797071D+00 -0.947587D-01  0.819842D+01  0.677188D+01  0.107902D+01
      3   0.487893D+00  0.104714D+01 -0.227237D+01 -0.165261D+01  0.121157D+01
      4   0.184355D+01  0.429517D+01 -0.326797D+01 -0.245241D+01  0.461919D+01
      5   0.370073D+01 -0.117187D+00 -0.264875D+01 -0.299128D+01  0.430993D+01
      6  -0.410812D+00 -0.120678D-01  0.800883D+01  0.114632D+02 -0.112385D+01
               161           162           163           164           165 
      1  -0.997077D+01 -0.109811D+02  0.122321D+02 -0.117545D+01  0.247418D+01
      2   0.127120D+02  0.399176D+01  0.184133D+00 -0.955046D+01 -0.331481D+00
      3  -0.274125D+01  0.698939D+01 -0.124162D+02  0.107259D+02 -0.214270D+01
      4  -0.644981D+01 -0.572245D+01 -0.254525D+02  0.228423D+02 -0.106119D+02
      5  -0.567936D+01 -0.122445D+02  0.106548D+02 -0.684348D+01  0.896248D+01
      6   0.154091D+02  0.267495D+02 -0.100955D+02  0.816767D+01 -0.907464D+01
               166           167           168           169           170 
      1  -0.128366D+01 -0.295316D+01  0.172201D+01  0.368761D+01  0.295888D+01
      2  -0.661041D+01  0.128811D+02 -0.433581D+01 -0.888052D+00 -0.643916D+01
      3   0.789407D+01 -0.992795D+01  0.261380D+01 -0.279956D+01  0.348029D+01
      4   0.171506D+02 -0.181546D+02  0.727904D+01 -0.120342D+02  0.107209D+02
      5  -0.468705D+01  0.608461D+01 -0.473146D+01  0.904706D+01 -0.688442D+01
      6   0.611108D+01 -0.923448D+01  0.867167D+01 -0.774795D+01  0.110896D+02
               171 
      1  -0.167429D+01
      2   0.106786D+01
      3   0.606427D+00
      4  -0.948888D+01
      5   0.798445D+01
      6  -0.850685D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.501586D+00      0.127490D+01      0.425262D+01
   x         -0.156035D+00     -0.396600D+00     -0.132292D+01
   y         -0.239543D+00     -0.608856D+00     -0.203093D+01
   z         -0.412142D+00     -0.104756D+01     -0.349428D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.752545D+02      0.111516D+02      0.124078D+02
   aniso      0.141936D+02      0.210328D+01      0.234021D+01
   xx         0.826561D+02      0.122484D+02      0.136281D+02
   yx         0.225054D+01      0.333496D+00      0.371065D+00
   yy         0.756861D+02      0.112155D+02      0.124790D+02
   zx        -0.872645D+00     -0.129313D+00     -0.143880D+00
   zy         0.177831D+01      0.263518D+00      0.293203D+00
   zz         0.674213D+02      0.999081D+01      0.111163D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.787901D+02      0.116755D+02      0.129907D+02
   aniso      0.142898D+02      0.211753D+01      0.235607D+01
   xx         0.862444D+02      0.127801D+02      0.142198D+02
   yx         0.216109D+01      0.320240D+00      0.356315D+00
   yy         0.791536D+02      0.117293D+02      0.130507D+02
   zx        -0.132346D+01     -0.196117D+00     -0.218209D+00
   zy         0.179878D+01      0.266552D+00      0.296579D+00
   zz         0.709723D+02      0.105170D+02      0.117017D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6          1.90593186          3.25453438          0.61880130
     6          1.88158911          0.86762348         -1.00881899
     6          0.19017088         -1.22583914          0.12243907
     6         -2.40174390         -0.14745990          0.75559996
     8         -2.73278105          0.24537777          3.25832453
     6          4.55883121         -0.12821430         -1.42067457
     7         -0.00640606         -3.34736487         -1.62753542
     8         -4.01847569          0.31470458         -0.77955007
     1          1.05581436         -1.89619419          1.87100190
     1          1.05865054          1.34533023         -2.84799768
     1         -4.40894597          0.95998834          3.47637343
     1         -0.85606360         -4.84376275         -0.78808298
     1         -1.10707157         -2.84155957         -3.11516570
     1          5.70682207          1.27766173         -2.40069455
     1          5.46784590         -0.53000369          0.39159401
     1          4.54261460         -1.86019460         -2.52912234
     1          0.03910914          4.11499039          0.77550808
     1          2.57642298          2.84101298          2.52770983
     1          3.17103297          4.65977171         -0.20264900

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.501586D+00      0.127490D+01      0.425262D+01
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.501586D+00      0.127490D+01      0.425262D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.752545D+02      0.111516D+02      0.124078D+02
   aniso      0.141936D+02      0.210328D+01      0.234021D+01
   xx         0.813922D+02      0.120611D+02      0.134198D+02
   yx        -0.708765D-01     -0.105028D-01     -0.116860D-01
   yy         0.719725D+02      0.106652D+02      0.118667D+02
   zx        -0.414836D+01     -0.614723D+00     -0.683972D+00
   zy         0.465194D+01      0.689346D+00      0.767001D+00
   zz         0.723989D+02      0.107284D+02      0.119370D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.787901D+02      0.116755D+02      0.129907D+02
   aniso      0.142898D+02      0.211753D+01      0.235607D+01
   xx         0.852565D+02      0.126337D+02      0.140569D+02
   yx        -0.186894D+00     -0.276948D-01     -0.308146D-01
   yy         0.754204D+02      0.111761D+02      0.124351D+02
   zx        -0.381292D+01     -0.565016D+00     -0.628665D+00
   zy         0.470248D+01      0.696836D+00      0.775335D+00
   zz         0.756934D+02      0.112166D+02      0.124802D+02

 ----------------------------------------------------------------------
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 ERWIN WITH HIS PSI CAN DO
 CALCULATIONS QUITE A FEW.
 BUT ONE THING HAS NOT BEEN SEEN
 JUST WHAT DOES PSI REALLY MEAN.
 -- WALTER HUCKEL, TRANS. BY FELIX BLOCH
 Job cpu time:       0 days  3 hours 14 minutes 58.9 seconds.
 Elapsed time:       0 days  0 hours 24 minutes 24.0 seconds.
 File lengths (MBytes):  RWF=    228 Int=      0 D2E=      0 Chk=      8 Scr=      2
 Normal termination of Gaussian 16 at Sun Sep 26 19:55:18 2021.
